Hydrogen bonding in the anhydrous 1:1 proton-transfer compounds of isonipecotamide with nitro-substituted benzoic acids: the salts of the three isomeric mononitrobenzoic acids and of 3,5-dinitrobenzoic acid

The structures of the anhydrous 1:1 proton-transfer compounds of isonipecotamide (piperidine-4-carboxamide) with the three isomeric mononitro-substituted benzoic acids and 3,5-dinitrobenzoic acid, namely 4-carbamoylpiperidinium 2-nitrobenzoate (I), 4-carbamoylpiperidinium 3-nitrobenzoate (II), 4-carbamoylpiperidinium 4-nitrobenzoate (III), (C6H13N2O+ C7H4NO4-) and 4-carbamoylpiperidinium 3,5-dinitrobenzoate (IV) (C6H13N2O+ C7H5N2O6-)respectively, have been determined at 200 K. All salts form hydrogen-bonded structures: three-dimensional in (I), two-dimensional in (II) and (III) and one-dimensional in (IV). Featured in the hydrogen bonding of three of these [(I), (II) and (IV)] is the cyclic head-to-head amide--amide homodimer motif [graph set R2/2~(8)] through a duplex N---H...O association, the dimer then giving structure extension via either piperidinium or amide H-donors and carboxylate-O and in some examples [(II) and (IV)], nitro-O atom acceptors. In (I), the centrosymmetric amide-amide homodimers are expanded laterally through N-H...O hydrogen bonds via cyclic R2/4(8) interactions forming ribbons which extend along the c cell direction. These ribbons incorporate the 2-nitrobenzoate cations through centrosymmetric cyclic piperidine N-H...O(carboxyl) associations [graph set R4/4(12)], giving inter-connected sheets in the three-dimensional structure. In (II) in which no amide-amide homodimer is present, duplex piperidinium N-H...O(amide) hydrogen-bonding homomolecular associations [graph set R2/2(14)] give centrosymmetric head-to-tail dimers. Structure extension occurs through hydrogen-bonding associations between both the amide H-donors and carboxyl and nitro O-acceptors as well as a three-centre piperidinium N-H...O,O'(carboxyl) cyclic R2/1(4) association giving the two-dimensional network structure. In (III), the centrosymmetric amide-amide dimers are linked through the two carboxyl O-atom acceptors of the anions via bridging piperidinium and amide N-H...O,O'...H-N(amide) hydrogen bonds giving the two-dimensional sheet structure which features centrosymmetric cyclic R4/4(12) associations. In (IV), the amide-amide dimer is also centrosymmetric with the dimers linked to the anions through amide N-H...O(nitro) interactions. The piperidinium groups extend the structure into one-dimensional ribbons via N-H...O(carboxyl) hydrogen bonds. The structures reported here further demonstrate the utility of the isonipecotamide cation in molecular assembly and highlight the efficacy of the cyclic R2/2(8) amide-amide hydrogen-bonding homodimer motif in this process and provide an additional homodimer motif type in the head-to-tail R2/2(14) association.

A three year outcome evaluation of a theory based drink driving education program

This study reports on the impact of a "drink driving education program" taught to grade ten high school students. The program which involves twelve lessons uses strategies based on the Ajzen and Madden theory of planned behavior. Students were trained to use alternatives to drink driving and passenger behaviors. One thousand seven hundred and seventy-four students who had been taught the program in randomly assigned control and intervention schools were followed up three years later. There had been a major reduction in drink driving behaviors in both intervention and control students. In addition to this cohort change there was a trend toward reduced drink driving in the intervention group and a significant reduction in passenger behavior in this group. Readiness to use alternatives suggested that the major impact of the program was on students who were experimenting with the behavior at the time the program was taught. The program seems to have optimized concurrent social attitude and behavior change.

Modelling cell separation during plant organ abscission

A simple mathematical model is presented to describe the cell separation process that plants undertake in order to deliberately shed organs. The focus here is on modelling the production of the enzyme polygalacturonase, which breaks down pectin that provides natural cell-to-cell adhesion in the localised abscission zone. A coupled system of three ordinary differential equations is given for a single cell, and then extended to hold for a layer of cells in the abscission zone. Simple observations are made based on the results of this preliminary model and, furthermore, a number of opportunities for applied mathematicians to make contributions in this subject area are discussed.

Life on the edge : housing experiences in three remote Australian indigenous settlements

This analysis of housing experiences and aspirations in three remote Indigenous settlements in Australia (Mimili, Maningrida and Palm Island) reveals extreme liveability problems directly related to the scale and form of housing provision. Based upon field visits to each of the settlements and extensive interviews with residents and local housing and community officers, the paper analyses two aspects of living in such housing conditions at two spatial scales, the layout of the settlement and the design of individual houses. The failings at both scales are shown to be the fault of a dysfunctional housing system that is only recently been addressed.

Three primary school students’ cognition about 3D rotation in a virtual reality learning environment

This paper reports on three primary school students’ explorations of 3D rotation in a virtual reality learning environment (VRLE) named VRMath. When asked to investigate if you would face the same direction when you turn right 45 degrees first then roll up 45 degrees, or when you roll up 45 degrees first then turn right 45 degrees, the students found that the different order of the two turns ended up with different directions in the VRLE. This was contrary to the students’ prior predictions based on using pen, paper and body movements. The findings of this study showed the difficulty young children have in perceiving and understanding the non-commutative nature of 3D rotation and the power of the computational VRLE in giving students experiences that they rarely have in real life with 3D manipulations and 3D mental movements.

Measuring falls events in acute hospitals-A comparison of three reporting methods to identify missing data in the hospital reporting system

OBJECTIVES: To compare three different methods of falls reporting and examine the characteristics of the data missing from the hospital incident reporting system. DESIGN: Fourteen-month prospective observational study nested within a randomized controlled trial. SETTING: Rehabilitation, stroke, medical, surgical, and orthopedic wards in Perth and Brisbane, Australia. PARTICIPANTS: Fallers (n5153) who were part of a larger trial (1,206 participants, mean age 75.1 � 11.0). MEASUREMENTS: Three falls events reporting measures: participants’ self-report of fall events, fall events reported in participants’ case notes, and falls events reported through the hospital reporting systems. RESULTS: The three reporting systems identified 245 falls events in total. Participants’ case notes captured 226 (92.2%) falls events, hospital incident reporting systems captured 185 (75.5%) falls events, and participant selfreport captured 147 (60.2%) falls events. Falls events were significantly less likely to be recorded in hospital reporting systems when a participant sustained a subsequent fall, (P5.01) or when the fall occurred in the morning shift (P5.01) or afternoon shift (P5.01). CONCLUSION: Falls data missing from hospital incident report systems are not missing completely at random and therefore will introduce bias in some analyses if the factor investigated is related to whether the data ismissing.Multimodal approaches to collecting falls data are preferable to relying on a single source alone.

Talkin' up sport and gender : Three Australian Aboriginal women speak

This paper presents the perspectives from three Aboriginal women on body image, sport and physical activity within Australian contemporary society. It draws on a range of literature along with artworks from visual artist Pamela Croft.

Contexts, hybrids and network governance : a comparison of three case-studies in infrastructure governance

While hybrid governance arrangements have been a major element of organisational architecture for some time, the contemporary operating environment has brought to the fore new conditions and expectations for the governance of entities that span conventional public sector departments, private firms and community organisations or groups. These conditions have resulted in a broader array of mixed governance configurations including Public Private Partnerships, alliances, and formal and informal collaborations. In some such arrangements, market based or ‘complete’ contractual relationships have been introduced to replace or supplement existing traditional ‘hierarchical’ and/or newer relational ‘network-oriented’ institutional associations. While there has been a greater reliance on collaborative or relational contracts as an underpinning institutional model, other modes of hierarchy and market may remain in operation. The success of these emergent hybrid forms has been mixed. There are examples of hybrids that have been well adopted, achieving the desired goals of efficiency, effectiveness and financial accountability; while others have experienced implementation problems which have undermined their results. This paper postulates that the cultural and institutional context within which hybrids operate may contribute to the implementation processes employed and the level of success attained. The paper explores hybrid arrangements through three cases of the use of inter-organisational arrangements in three different national contexts. Distilling the various elements of hybrids and the impact of institutional context will provide important insights for those charged with the responsibility for the formation and key infrastructure and public value development.

Thermal analysis and infrared emission spectroscopic study of kaolinite-potassium acetate intercalate complex

The thermal behavior and decomposition of kaolinite-potassium acetate intercalation complex was investigated through a combination of thermogravimetric analysis and infrared emission spectroscopy. Three main changes were observed at 48, 280, 323 and 460 °C which were attributed to (a) the loss of adsorbed water (b) loss of the water coordinated to acetate ion in the layer of kaolinite (c) loss of potassium acetate in the complex and (d) water through dehydroxylation. It is proposed that the KAc intercalation complex is stability except heating at above 300 °C. The infrared emission spectra clearly show the decomposition and dehydroxylation of the kaolinite intercalation complex when the temperature is raised. The dehydration of the intercalation complex is followed by the loss of intensity of the stretching vibration bands at region 3600-3200 cm-1. Dehydroxylation is followed by the decrease in intensity in the bands between 3695 and 3620 cm-1. Dehydration is completed by 400 °C and partial dehydroxylation by 650 °C. The inner hydroxyl group remained until around 700 °C.

Mesoporous bioglass/silk composite scaffolds for bone tissue engineering

In the past 20 years, mesoporous materials have been attracted great attention due to their significant feature of large surface area, ordered mesoporous structure, tunable pore size and volume, and well-defined surface property. They have many potential applications, such as catalysis, adsorption/separation, biomedicine, etc. [1]. Recently, the studies of the applications of mesoporous materials have been expanded into the field of biomaterials science. A new class of bioactive glass, referred to as mesoporous bioactive glass (MBG), was first developed in 2004. This material has a highly ordered mesopore channel structure with a pore size ranging from 5–20 nm [1]. Compared to non-mesopore bioactive glass (BG), MBG possesses a more optimal surface area, pore volume and improved in vitro apatite mineralization in simulated body fluids [1,2]. Vallet-Regí et al. has systematically investigated the in vitro apatite formation of different types of mesoporous materials, and they demonstrated that an apatite-like layer can be formed on the surfaces of Mobil Composition of Matters (MCM)-48, hexagonal mesoporous silica (SBA-15), phosphorous-doped MCM-41, bioglass-containing MCM-41 and ordered mesoporous MBG, allowing their use in biomedical engineering for tissue regeneration [2-4]. Chang et al. has found that MBG particles can be used for a bioactive drug-delivery system [5,6]. Our study has shown that MBG powders, when incorporated into a poly (lactide-co-glycolide) (PLGA) film, significantly enhance the apatite-mineralization ability and cell response of PLGA films. compared to BG [7]. These studies suggest that MBG is a very promising bioactive material with respect to bone regeneration. It is known that for bone defect repair, tissue engineering represents an optional method by creating three-dimensional (3D) porous scaffolds which will have more advantages than powders or granules as 3D scaffolds will provide an interconnected macroporous network to allow cell migration, nutrient delivery, bone ingrowth, and eventually vascularization [8]. For this reason, we try to apply MBG for bone tissue engineering by developing MBG scaffolds. However, one of the main disadvantages of MBG scaffolds is their low mechanical strength and high brittleness; the other issue is that they have very quick degradation, which leads to an unstable surface for bone cell growth limiting their applications. Silk fibroin, as a new family of native biomaterials, has been widely studied for bone and cartilage repair applications in the form of pure silk or its composite scaffolds [9-14]. Compared to traditional synthetic polymer materials, such as PLGA and poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV), the chief advantage of silk fibroin is its water-soluble nature, which eliminates the need for organic solvents, that tend to be highly cytotoxic in the process of scaffold preparation [15]. Other advantages of silk scaffolds are their excellent mechanical properties, controllable biodegradability and cytocompatibility [15-17]. However, for the purposes of bone tissue engineering, the osteoconductivity of pure silk scaffolds is suboptimal. It is expected that combining MBG with silk to produce MBG/silk composite scaffolds would greatly improve their physiochemical and osteogenic properties for bone tissue engineering application. Therefore, in this chapter, we will introduce the research development of MBG/silk scaffolds for bone tissue engineering.

Three-dimensional printing of hierarchical and tough mesoporous bioactive glass scaffolds with a controllable pore architecture, excellent mechanical strength and mineralization ability

New-generation biomaterials for bone regenerations should be highly bioactive, resorbable and mechanically strong. Mesoporous bioactive glass (MBG), as a novel bioactive material, has been used for the study of bone regeneration due to its excellent bioactivity, degradation and drug-delivery ability; however, how to construct a 3D MBG scaffold (including other bioactive inorganic scaffolds) for bone regeneration still maintains a significant challenge due to its/their inherit brittleness and low strength. In this brief communication, we reported a new facile method to prepare hierarchical and multifunctional MBG scaffolds with controllable pore architecture, excellent mechanical strength and mineralization ability for bone regeneration application by a modified 3D-printing technique using polyvinylalcohol (PVA), as a binder. The method provides a new way to solve the commonly existing issues for inorganic scaffold materials, for example, uncontrollable pore architecture, low strength, high brittleness and the requirement for the second sintering at high temperature. The obtained 3D-printing MBG scaffolds possess a high mechanical strength which is about 200 times for that of traditional polyurethane foam template-resulted MBG scaffolds. They have highly controllable pore architecture, excellent apatite-mineralization ability and sustained drug-delivery property. Our study indicates that the 3D-printed MBG scaffolds may be an excellent candidate for bone regeneration.

Three little boys and their literacy trajectories

There has been escalating concern about the comparative literacy standards of boys and girls in Australia for some time now. Benchmark testing reveals that girls outperform boys in standardised forms of literacy, with more fine-grained analyses of the results indicating that it is particular groups of boys who are not doing well on these tests. This paper considers this issue, and makes several observations about students, literacy and literacy development and educational futures.

Wellness education : an integrated theoretical framework for fostering transformative learning

Optimum Wellness involves the development, refinement and practice of lifestyle choices which resonate with personally meaningful frames of reference. Personal transformations are the means by which our frames of reference are refined across the lifespan. It is through critical reflection, supportive relationships and meaning making of our experiences that we construct and reconstruct our life paths. When individuals are able to be what they are destined to be or reach their higher purpose, then they are able to contribute to the world in positive and meaningful ways. Transformative education facilitates the changes in perspective that enable one to contemplate and travel a path in life that leads to self-actualisation. This thesis argues for an integrated theoretical framework for optimum Wellness Education. It establishes a learner centred approach to Wellness education in the form of an integrated instructional design framework derived from both Wellness and Transformative education constructs. Students’ approaches to learning and their study strategies in a Wellness education context serve to highlight convergences in the manner in which students can experience perspective transformation. As they learn to critically reflect, pursue relationships and adapt their frames of reference to sustain their pursuit of both learning and Wellness goals, strengthening the nexus between instrumental and transformative learning is a strategically important goal for educators. The aim of this exploratory research study was to examine those facets that serve to optimise the learning experiences of students in a Wellness course. This was accomplished through three research issues: 1) What are the relationships between Wellness, approaches to learning and academic success? 2) How are students approaching learning in an undergraduate Wellness subject? Why are students approaching their learning in the ways they do? 3) What sorts of transformations are students experiencing in their Wellness? How can transformative education be formulated in the context of an undergraduate Wellness subject? Subsequent to a thorough review of the literature pertaining to Wellness education, a mixed method embedded case study design was formulated to explore the research issues. This thesis examines the interrelationships between student, content and context in a one semester university undergraduate unit (a coherent set of learning activities which is assigned a unit code and a credit point value). The experiences of a cohort of 285 undergraduate students in a Wellness course formed the unit of study and seven individual students from a total of sixteen volunteers whose profiles could be constructed from complete data sets were selected for analysis as embedded cases. The introductory level course required participants to engage in a personal project involving a behaviour modification plan for a self-selected, single dimension of Wellness. Students were given access to the Standard Edition Testwell Survey to assess and report their Wellness as a part of their personal projects. To identify relationships among the constructs of Self-Regulated Learning (SRL), Wellness and Student Approaches to Learning (SAL) a blend of quantitative and qualitative methods to collect and analyse data was formulated. Surveys were the primary instruments for acquiring quantitative data. Sources included the Wellness data from Testwell surveys, SAL data from R-SPQ surveys, SRL data from MSLQ surveys and student self-evaluation data from an end of semester survey. Students’ final grades and GPA scores were used as indicators of academic performance. The sources of qualitative data included subject documentation, structured interview transcripts and open-ended responses to survey items. Subsequent to a pilot study in which survey reliability and validity were tested in context, amendments to processes for and instruments of data collection were made. Students who adopted meaning oriented (deep/achieving) approaches tended to assess their Wellness at a higher level, seek effective learning strategies and perform better in formal study. Posttest data in the main study revealed that there were significant positive statistical relationships between academic performance and total wellness scores (rs=.297, n=205, p<.01). Deep (rs=.343, n=137, p<.01) and achieving (rs=.286, n=123, p<.01) approaches to learning also significantly correlated with Wellness whilst surface approaches had negative correlations that were not significant. SRL strategies including metacognitive selfregulation, effort, help-seeking and critical thinking were increasingly correlated with Wellness. Qualitative findings suggest that while all students adopt similar patterns of day to day activities for example attending classes, taking notes, working on assignments the level of care with which these activities is undertaken varies considerably. The dominant motivational trigger for students in this cohort was the personal relevance and associated benefits of the material being learned and practiced. Students were inclined to set goals that had a positive impact on affect and used “sense of happiness” to evaluate their achievement status. Students who had a higher drive to succeed and/or understand tended to have or seek a wider range of strategies. Their goal orientations were generally learning rather than performance based and barriers presented a challenge which could be overcome as opposed to a blockage which prevented progress. Findings from an empirical analysis of the Testwell data suggest that a single third order Wellness construct exists. A revision of the instrument is necessary in order to juxtapose it with the chosen six dimensional Wellness model that forms the foundation construct in the course. Further, redevelopment should be sensitive to the Australian context and culture including choice of language, examples and scenarios used in item construction. This study concludes with an heuristic for use in Wellness education. Guided by principles of Transformative education theory and behaviour change theory, and informed by this representative case study the “CARING” heuristic is proposed as an instructional design tool for Wellness educators seeking to foster transformative learning. Based upon this study, recommendations were made for university educators to provide authentic and personal experiences in Wellness curricula. Emphasis must focus on involving students and teachers in a partnership for implementing Wellness programs both in the curriculum and co-curricularly. The implications of this research for practice are predicated on the willingness of academics to embrace transformative learning at a personal level and a professional one. To explore students’ profiles in detail is not practical however teaching students how to guide us in supporting them through the “pain” of learning is a skill which would benefit them and optimise the learning and teaching process. At a theoretical level, this research contributes to an ecological theory of Wellness education as transformational change. By signposting the wider contexts in which learning takes place, it seeks to encourage changing paradigms to ones which harness the energy of each successive contextual layer in which students live. Future research which amplifies the qualities of individuals and groups who are “Well” and seeks the refinement and development of instruments to measure Wellness constructs would be desirable for both theoretical and applied knowledge bases. Mixed method Wellness research derived and conducted by teams that incorporate expertise from multiple disciplines such as psychology, anthropology, education, and medicine would enable creative and multi-perspective programs of investigation to be designed and implemented. Congruences and inconsistencies in health promotion and education would provide valuable material for strengthening the nexus between transformational learning and behaviour change theories. Future development of and research on the effectiveness of the CARING heuristic would be valuable in advancing the understanding of pedagogies which advance rather than impede learning as a transformative process. Exploring pedagogical models that marry with transformative education may render solutions to the vexing challenge of teaching and learning in diverse contexts.

A forensic investigation of single human hair fibres using FTIR-ATR spectroscopy and chemometrics

Human hair fibres are ubiquitous in nature and are found frequently at crime scenes often as a result of exchange between the perpetrator, victim and/or the surroundings according to Locard's Principle. Therefore, hair fibre evidence can provide important information for crime investigation. For human hair evidence, the current forensic methods of analysis rely on comparisons of either hair morphology by microscopic examination or nuclear and mitochondrial DNA analyses. Unfortunately in some instances the utilisation of microscopy and DNA analyses are difficult and often not feasible. This dissertation is arguably the first comprehensive investigation aimed to compare, classify and identify the single human scalp hair fibres with the aid of FTIR-ATR spectroscopy in a forensic context. Spectra were collected from the hair of 66 subjects of Asian, Caucasian and African (i.e. African-type). The fibres ranged from untreated to variously mildly and heavily cosmetically treated hairs. The collected spectra reflected the physical and chemical nature of a hair from the near-surface particularly, the cuticle layer. In total, 550 spectra were acquired and processed to construct a relatively large database. To assist with the interpretation of the complex spectra from various types of human hair, Derivative Spectroscopy and Chemometric methods such as Principal Component Analysis (PCA), Fuzzy Clustering (FC) and Multi-Criteria Decision Making (MCDM) program; Preference Ranking Organisation Method for Enrichment Evaluation (PROMETHEE) and Geometrical Analysis for Interactive Aid (GAIA); were utilised. FTIR-ATR spectroscopy had two important advantages over to previous methods: (i) sample throughput and spectral collection were significantly improved (no physical flattening or microscope manipulations), and (ii) given the recent advances in FTIR-ATR instrument portability, there is real potential to transfer this work.s findings seamlessly to on-field applications. The "raw" spectra, spectral subtractions and second derivative spectra were compared to demonstrate the subtle differences in human hair. SEM images were used as corroborative evidence to demonstrate the surface topography of hair. It indicated that the condition of the cuticle surface could be of three types: untreated, mildly treated and treated hair. Extensive studies of potential spectral band regions responsible for matching and discrimination of various types of hair samples suggested the 1690-1500 cm^-1 IR spectral region was to be preferred in comparison with the commonly used 1750-800 cm^-1. The principal reason was the presence of the highly variable spectral profiles of cystine oxidation products (1200-1000 cm^-1), which contributed significantly to spectral scatter and hence, poor hair sample matching. In the preferred 1690-1500 cm^-1 region, conformational changes in the keratin protein attributed to the α-helical to β-sheet transitions in the Amide I and Amide II vibrations and played a significant role in matching and discrimination of the spectra and hence, the hair fibre samples. For gender comparison, the Amide II band is significant for differentiation. The results illustrated that the male hair spectra exhibit a more intense β-sheet vibration in the Amide II band at approximately 1511 cm^-1 whilst the female hair spectra displayed more intense α-helical vibration at 1520-1515cm^-1. In terms of chemical composition, female hair spectra exhibit greater intensity of the amino acid tryptophan (1554 cm^-1), aspartic and glutamic acid (1577 cm^-1). It was also observed that for the separation of samples based on racial differences, untreated Caucasian hair was discriminated from Asian hair as a result of having higher levels of the amino acid cystine and cysteic acid. However, when mildly or chemically treated, Asian and Caucasian hair fibres are similar, whereas African-type hair fibres are different. In terms of the investigation's novel contribution to the field of forensic science, it has allowed for the development of a novel, multifaceted, methodical protocol where previously none had existed. The protocol is a systematic method to rapidly investigate unknown or questioned single human hair FTIR-ATR spectra from different genders and racial origin, including fibres of different cosmetic treatments. Unknown or questioned spectra are first separated on the basis of chemical treatment i.e. untreated, mildly treated or chemically treated, genders, and racial origin i.e. Asian, Caucasian and African-type. The methodology has the potential to complement the current forensic analysis methods of fibre evidence (i.e. Microscopy and DNA), providing information on the morphological, genetic and structural levels.

Single crystal Raman spectroscopy of brandholzite Mg[Sb(OH)6]2•6H2O and bottinoite Ni[Sb(OH)6]2•6H2O and the polycrystalline Raman spectrum of mopungite Na[Sb(OH)6]

The single crystal Raman spectra of minerals brandholzite and bottinoite, formula M[Sb(OH)6]2•6H2O, where M is Mg+2 and Ni+2 respectively, and the non-aligned Raman spectrum of mopungite, formula Na[Sb(OH)6], are presented for the first time. The mixed metal minerals comprise of alternating layers of [Sb(OH)6]-1 octahedra and mixed [M(H2O)6]+2 / [Sb(OH)6]-1 octahedra. Mopungite comprises hydrogen bonded layers of [Sb(OH)6]-1 octahedra linked within the layer by Na+ ions. The spectra of the three minerals were dominated by the Sb-O symmetric stretch of the [Sb(OH)6]-1 octahedron, which occurs at approximately 620 cm-1. The Raman spectrum of mopungite showed many similarities to spectra of the di-octahedral minerals informing the view that the Sb octahedra gave rise to most of the Raman bands observed, particularly below 1200 cm-1. Assignments have been proposed based on the spectral comparison between the minerals, prior literature and density field theory calculations of the vibrational spectra of the free [Sb(OH)6]-1 and [M(H2O)6]+2 octahedra by a model chemistry of B3LYP/6-31G(d) and lanl2dz for the Sb atom. The single crystal data spectra showed good mode separation, allowing the majority of the bands to be assigned a symmetry species of A or E.