Cresols - An investigation into their electronic structure and spectra

The three isomeric cresols were subjected to the all-valence-electron CNDO/2 andPPP-CI calculations. Results from this study were used: (i) to compare the electronic structures of these isomers vis-Ã-vis parent compounds-phenol and toluene, (ii) to obtain a quantitative picture of their chemical reactivities and electronic absorption spectra. Using the sgr-core charges derived from CNDO/2 calculations and subsequently revising the valence-state ionisation potential and one-center-two-electron repulsion integrals, thePPP-CI calculations were performed on the title compounds according toNishimoto andForster scheme. In these calculations the pseudo-unsaturated nature of the methyl group has been given due consideration. In spectral assignment, compared to the conventionalPPP approach, the CNDO/2-basedPPP-CI method gave a better agreement with the experimental data.

Photochemical Oxidation of Thioketones: Steric and Electronic Aspects

Oxidation of diaryl, aryl alkyl, and dialkyl thioketones by singlet oxygen generated via self-sensitization and other independent methods yielded the corresponding ketone and sulfine in varying amounts. A zwitterionic/ diradical intermediate arising out of the primary interaction of singlet oxygen with the thiocarbonyl chromophore is believed to be the common intermediate for the ketone and sulfine. While closure of the zwitterion/diradical to give 1,2,3-dioxathietane would lead to the ketone, competing oxygen elimination is believed to lead to the sulfine. This partitioning is governed by steric and electronic factors operating on the zwitterionic/diradical intermediate.

Photochemical oxidation of thio ketones: steric and electronic aspects

Oxidation of diaryl, aryl alkyl, and dialkyl thioketones by singlet oxygen generated via self-sensitization and other independent methods yielded the corresponding ketone and sulfine in varying amounts. A zwitterionic/ diradical intermediate arising out of the primary interaction of singlet oxygen with the thiocarbonyl chromophore is believed to be the common intermediate for the ketone and sulfine. While closure of the zwitterion/diradical to give 1,2,3-dioxathietane would lead to the ketone, competing oxygen elimination is believed to lead to the sulfine. This partitioning is governed by steric and electronic factors operating on the zwitterionic/diradical intermediate.

The Development of the Concept of Music Education in Estonian Kindergartens, 1905-2008 : a Historical–Critical Overview

The dissertation focuses on the development of music education in Estonian kindergartens and the factors influencing it, analysed in the historical perspective relying on post-positivist paradigm. The study is based on the factors and subjects’ views on kindergarten music education from 1905 to 2008, recorded in written sources or ascertained by means of questionnaire and interview. The dissertation deals with music’s functions, music education in retrospective, factors influencing child’s musical aptitude and development and teacher’s role in it through the prism of history. The formation of Estonian kindergarten music education and the phenomenon of its development have been researched by stages: the first manifestations of music in kindergarten in 1905 - 1940; the formation of the concept of music education in 1941 - 1967 and the application of a unified system in 1968 - 1990. The work also outlines innovative trends in music education at the end of the last millennium and the beginning of this century, in 1991 - 2008. The study relies on a combined design and an analysis of historical archival material and empirical data. The empirical part of the study is based on the questionnaire (n=183) and interviews (n=18) carried out with kindergarten music teachers. The data has been analysed using both qualitative and quantitative methods. The subject of the research is the content and activity types of kindergarten music education and the role of music teacher in their implementation. The study confirmed that fundamental changes took place in Estonian kindergarten music education due to the change in political power in the 1940s. Following the example of the Soviet system of education, music in kindergarten became an independent music educational orientation and the position of a professionally trained music teacher was established (1947). It was also confirmed that in the newly independent Estonian Republic under the influence of innovative trends a new paradigm of music education arose from the traditional singing-centred education towards the more balanced use of music activity types (attaching importance to the child-centred approach, an increase in the number and variety of activity types). The most important conclusions made in the dissertation are that there has been improvement and development deriving from contemporary trends in the clear concept that has evolved in Estonian kindergarten music education over a century; professionally trained music teachers have had a crucial role in shaping it; and kindergarten music education is firmly positioned as a part of preschool education in Estonian system of education. Key words: early childhood music education, history of music education, kindergarten music education, early childhood music teachers

"It makes you think anything is possible”: Representing diversity in music theory pedagogy

This paper critiques a traditional approach to music theory pedagogy. It argues that music theory courses should draw on pedagogies that reflect the diversity and pluralism inherent in 21st century music making. It presents the findings of an action research project investigating the experiences of undergraduate students undertaking an innovative contemporary art music theory course. It describes the students’ struggle in coming to terms with a course that integrated composing, performing, listening and analysing coupled with what for many was their first exposure to the diversity of contemporary art music. The paper concludes with suggesting that the approach could be adopted more widely throughout music programs.

DFT study of electronic and optical properties of anatase titanium dioxide tuned by nitrogen and lithium co-doping

The electronic and optical properties of anatase titanium dioxide (TiO2), co-doped by nitrogen (N) and lithium (Li), have been investigated by density functional theory plus Hubbard correction term U, namely DFT+U. It is found that Li-dopants can effectively balance the net charges brought by N-dopants and shift the local state to the top of valence band. Depending on the distribution of dopants, the adsorption edges of TiO2 may be red- or blue-shifted, being consistent with recent experimental observations.

Implementing music therapy on an adolescent inpatient unit: A mixed-methods evaluation of acceptability, experience of participation and perceived impact

Objective: We aimed to assess the feasibility of delivering a music therapy program on adolescent psychiatric wards. Method: We undertook a mixed-methods evaluation of a pilot program. Various active and receptive techniques were employed in group music therapy sessions delivered as part of a structured clinical program. Data collected in interviews with participants and staff and feedback questionnaires were thematically and descriptively analysed and triangulated. Results: Data from 62 questionnaires returned by 43 patients who took part in 16 music therapy sessions, and seven staff, evidenced strong support for music therapy. Patients typically reported experiencing sessions as relaxing, comforting, uplifting, and empowering; >90% would participate by choice and use music therapeutically in the future. Staff endorsed music therapy as valuable therapeutically, reporting that patients engaged enthusiastically and identified sessions as improving their own moods and ward milieu. Conclusions: Integration of music therapy in inpatient treatment of adolescents is feasible and acceptable, and is valued by staff and patients as a complement to ‘talking therapies’. Participation is enjoyed and associated with outcomes including improvement in mood, expression of feelings and social engagement consistent with recovery.

Pressure-induced electronic and structural transformations in bulk gese2 glass

The pressure dependence of the electrical of the electrical resistivity of bulk GeSe2 glass shows a semiconductor-to-metal transition at 7 GPa pressure. The high pressure phase is examined using he x-ray diffractometer and is found to be crystalline, with a face-centered cubic structure having a =4.06A. The electrical conductivity has also been studied as a function of temperature at various pressures.

Surface electronic structure of the high-Tc oxides

Electron energy loss spectroscopy (EELS) has been employed to monitor surface conductivity changes in YBa2Cu3O7 as a function of temperature. Concomitant use of x-ray photoelectron spectroscopy (XPS) establishes that the formation of oxygen dimers with lowering of temperature is accompanied by a simultaneous increase of surface conductivity.

Chlorinated Hypoelectronic Dimetallaborane Clusters: Synthesis, Characterization, and Electronic Structures of (eta(5)-C5Me5W)(2)B5HnClm (n=7, m=2 and n=8, m=1)

Pyrolysis of (eta(5)-C5Me5WH3)B4H8, 1, in the presence of excess BHCl2 center dot SMe2 in toluene at 100 degrees C led to the isolation of (eta(5)-C5Me5W)(2)B5H9, 2, and B-Cl inserted (eta(5)-C5Me5W)(2)B5H8Cl, 3, and (eta(5)-C5Me5W)(2)B5H7Cl2, (four isomers). All the Chlorinated tungstaboranes were isolated as red and air and moisture sensitive solids. These new compounds have been characterized in solution by H-1, B-11, C-13 NMR, and the structural types were unequivocally established by crystallographic analysis of compounds 3, 4, and 7. Density functional theory (DFT) calculations were carded out on the model molecules of 3-7 to elucidate the actual electronic structures of these chlorinated species. On grounds of DFT calculations we demonstrated the role of transition metals, bridging hydrogens, and the effect of electrophilic substitution of hydrogens at B-H vertices of metallaborane structures.

Molecular vibrations, electronic structure and conformation of diprotonated thiocarbohydrazide

The infrared spectra of diprotonated species of thiocarbohydrazide and its perdeuterated derivative have been examined in the crystalline state. A complete vibrational assignment with a full normal coordinate treatment based on a Urey—Bradley type intramolecular potential Function supplemented with a valence force function for the out of plane and torsional modes is proposed and the origin of the amide II band splittings is explained. A CNDO/2 study of diprotonated thiocarbohydrazide and its neutral molecule is undertaken and the changes in the molecular electronic structures and conformations consequent to protonation are determined and briefly discussed. The magnitude of the N—N+H3 torsional barrier is estimated to be 21 kJ mol− (5.0 kcal mol−1) whereas the barrier for the C—N group is found to be 92 kJ mol−1 (22.0 kcal mol−1).

International Journal of Music Business Research. Special Issue on the Australasian Music Economy

The music business is one of the most international of all the cultural industries. Music, industry practices, and people travel easily across country borders and the major music companies are dominating national music markets across the globe. However, at the same time the music industries in different countries are very idiosyncratic. Music is an ingrained part of a country’s history, its culture and heritage. One aspect of this idiosyncrasy is related to how creatives, audiences and music organizations are affected by and is able to take advantage of the ongoing digitization of society.

Job-related diversity and team performance: An empirical analysis of the US music industry

A significant amount of research has been carried out to investigate the existing bonds between team characteristics and team outcomes in contexts of social creativity. Specifically, how work group diversity affects its performance is of great relevance but unfortunately, there is no clear understanding of the diversity-performance relationship. Therefore, to improve our understanding of this phenomenon, it would be worthwhile to investigate further empirical settings. For this reason, we decided to study the music industry that, to our knowledge, has never been chosen as empirical setting for the application of the theoretical constructs linked to the topic of team diversity and performance. Our research aims at analyze the US music industry to study the relationship between job-related characteristics of team diversity and team performances.

Plasma polymerised thin films for flexible electronic applications

The significant advancement and growth of organic and flexible electronic applications demand materials with enhanced properties. This paper reports the fabrication of a nonsynthetic polymer thin film using radio frequency plasma polymerisation of 3,7-dimethyl-1,6-octadien-3-ol. The fabricated optically transparent thin film exhibited refractive index of approximately 1.55 at 500 nm and rate of deposition was estimated to be 40 nm/min. The surface morphology and chemical properties of the thin films were also reported in this paper. The optical band gap of the material is around 2.8 eV. The force of adhesion and Young's modulus of the linalool polymer thin films were measured using force-displacement curves obtained from a scanning probe microscope. The friction coefficient of linalool polymer thin films was measured using the nanoscratch test. The calculated Young's modulus increased linearly with increase in input power while the friction coefficient decreased.