A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one

The IR spectrum of 4-methyl-3-penten-2-one is interpreted with the aid of normal coordinate calculations within the Onsager self-consistent reaction field (SCRF) model, using a density functional theory (DFT) method at the Becke3LYP/6-31G* level. The solvent effects on the geometry, energy, dipole moment, and vibrational frequencies of 4-methyl-3-penten-2-one in the solution and in the liquid phase are calculated using the Onsager SCRF model. The calculated vibrational frequencies in the liquid-phase are in good agreement with the experimental values. The solvent reaction field has generally weak influence. For the two main bands of C=C and C=O mixed vibrational modes, small frequency shifts (5-6 cm(-1)), but relatively large changes in IR intensities (up to 101 km mol(-1) in the liquid phase) are found. (C) 1999 Elsevier Science BV. All rights reserved.

工科大学生心理应激、应对与自我概念的关系研究

In the period of college, an individual matures rapidly in all aspects. College engineering students are the important parts of undergraduates. The state of an individual’s mental health may affect and even decide his future life and work. The level of the student’s self-concept and the kind of coping styles the students adopt are directly related to their mental health. So, it is significant to study the psychological stress, coping and self-concept of college engineering students for the mental health education and research of college engineering students. Based on overviews of former research, with the China College Student Psychological Stress Scale, the Coping Styles Scale and the Tennessee Self-Concept Scale, 559 college engineering students were investigated to explore the characteristics of and the relationship between the psychological stress, coping styles and self-concept of college engineering students. The results showed: 1. The stresses of learning, living and daily hassles were the main psychological stresses of college engineering students. There were significant differences in psychological stress between students from the countryside and those from urban areas, between needy students and non-needy students, between single-parent students and non-single-parent students, among students from different grades, with different academic achievements and of different postgraduate targets, between student party members and non-party members, between student cadres and non-cadres. However, there were no significant differences between male and female, between those from single-child families and from multiple-child families. 2. The coping styles of solving problem, seeking help and rationalization were the main coping styles of college engineering students. There were significant differences in the coping styles between needy students and non-needy students, among students from different grades, with different academic achievements and of different postgraduate targets, between student party members and non-party members, between student cadres and non-cadres. However, there were no significant differences between students from the countryside and from urban areas, between male and female, between single-parent students and non-single-parent students, between those from single-child families and from multiple-child families. 3. The self-concept of college engineering students was positive in general. There were significant differences in self-concept between students from the countryside and those from urban areas, between male and female, between needy students and non-needy students, between single-parent students and non-single-parent students, among students from different grades, with different academic achievements and of different postgraduate targets, between student party members and non-party members, between student cadres and non-cadres. However, there were no significant differences between those from single-child families and from multiple-child families. 4. The psychological stress had significantly negative correlation to the immature coping styles, and had partial correlation to the mature coping styles. Coping style has significant predictability on psychological stress. 5. The positive factors of the self-concept had significantly negative correlation to psychological stress, but self-criticism had positive correlation to psychological stress. There are significant differences between high self-concept students and low self-concept students for psychological stress. Self-concept has significant predictability on psychological stress. 6. The positive factors of the self-concept had significantly negative correlation to the coping styles of self-blame, illusion, avoidance, and rationalization, but had significantly positive correlation to the coping style of solving problem and seeking help. Self-criticism had significantly negative correlation to the coping styles of self-blame, illusion, avoidance, and rationalization. There are significant differences between high self-concept students and low self-concept students for coping styles. Self-concept has significant predictability on coping styles. 7. The self-concept of college engineering students had an effect on psychological stress by coping styles. However, the effect by the immature coping styles was higher than that to the mental health directly, and the effect by the mature and mixed coping styles was slighter than that to the mental health directly. According to the results, improving the college engineering students’ self-concept level and establishing right self-concept, developing the middle school student’ active coping styles and overcoming the negative coping styles are essential and important to the college engineering students’ mental health and provide useful clues for the psychological education of the college engineering students.

Sol-gel derived oxides and mixed oxides catalysts with narrow mesoporous distribution

A novel sol-gel process for preparing oxides and mixed oxides sols from precipitation and peptization process is reported in this article. Inorganic salts are used as raw materials in this study. It is found that the amount of acid has great influence on the stability and particle diameter distribution of the precursor sols. Ultrasonic treatment is used to prepare alumina sol at room temperature. The result of Al-27 NMR shows that there exist Al-13(7+) species in the sol. By controlling the sol particles with narrow particle diameter distribution, alumina, titania and silica-alumina (SA) materials with narrow mesoporous distribution are formed by regular packing of sol particles during gelation without using any templates. The results also show that the structure and particle diameter distribution of precursor sol determine the final materials' texture.

Symptom burden in individuals with inflammatory bowel disease: a mixed methods study

To investigate the symptom burden experiences of individuals with inflammatory bowel disease (IBD). An explanatory sequential mixed methods study was conducted. A cross-sectional, correlational survey was first undertaken. Symptom burden was measured using a modified disease specific version of the Memorial Symptom Assessment Scale, which was administered to a consecutive sample of individuals with IBD (n = 247) at an IBD Outpatients department in one urban teaching hospital in Ireland. Disease activity was determined using clinical disease activity indices, which were completed by the consulting physician. A sequential qualitative, descriptive study was then conducted aimed at explaining noteworthy quantitative findings. A criterion-related purposeful sample of seven participants from the quantitative study was recruited. Semi-structured face to face interviews were conducted using an interview guide and data were analysed using content analysis. Findings revealed that participants experienced a median of 10 symptoms during the last week, however as many as 16 symptoms were experienced during active disease. The most burdensome symptoms were lack of energy, bowel urgency, diarrhoea, feeling bloated, flatulence and worry. Total symptom burden was found to be low with a mean score of 0.56 identified out of a possible range from 0 to 4. Participants with active disease (M = 0.81, SD = 0.48; n = 68) had almost double mean total symptom burden scores than participants with inactive disease (M = 0.46, SD = 0.43; n = 166) (p < 0.001). Mean total psychological symptom burden was found to be significantly greater than mean total physical symptom burden (rho = 0.73, n = 247, p < 0.001). Self-reported disease control, gender, number of flare ups in the last two years, and smoking status was found to be significant predictors of total symptom burden, with self-reported disease control identified as the strongest predictor. Qualitative data revealed tiredness, pain, bowel symptoms, worry and fear as being burdensome. Furthermore, symptom burden experiences were described in terms of its impact on restricting aspects of daily activities, which accumulated into restrictions on general life events. Psychological symptom burden was revealed as more problematic than physical symptom burden due to its constant nature, with physical and psychological symptoms described to occur in a cyclical manner. Participants revealed that disease control was evaluated not only in terms of symptoms, but also in terms of their abilities to control the impact of symptoms on their lives. This study highlights the considerable number of symptoms and the most burdensome symptoms experienced by individuals with IBD, both during active and inactive disease. This study has important implications on symptom assessment in terms of the need to encompass both physical and psychological symptoms. In addition, greater attention needs to be placed on psychological aspects of IBD care.

Chemistry and synthesis of 3(2H)-furanones and 4,5-dihydro analogues: mechanistic investigations and stereochemical control

The subject matter of this thesis relates to the chemistry of the five-membered oxygen heterocycles – 3(2H)-furanones and their 4, 5-dihydro analogues. Chapter one of the thesis is a review of the relevant chemistry of the compounds: their synthesis and key transformations. In chapter two, new research on 3(2H)-furanones is outlined in two parts. The first describes an investigation into the cyclisation of α'-trialkylsilyloxyenone adducts with arenesulfenyl and selenenyl chlorides into the corresponding sulfur and selenium substituted 3(2H)-furanones without the involvement of a Lewis acid catalyst. The study, largely involving in situ NMR techniques, identified key features associated with the formation and reaction of the chlorosulfide and chloroselenide intermediates, including operation of the Thorpe-Ingold effect. The knowledge gained in this study was applied (the second part) to the synthesis of vinyl substituted furanone systems from α'-trialkylsilyloxydienones where choice of the reaction conditions and electrophilic reagent was a key feature. An important difference in the behaviour of arenesulfenyl and selenenyl halides towards conjugated dienes emerged from this work. This phase of the research concluded with a new synthesis of geiparvarin, a natural product possessing anti-tumour properties.

Aqueous solution of anionic surfactants mixed with soils show a synergistic reduction in surface tension

Water retention and transport in soils is dependent upon the surface tension of the aqueous phase. Surfactants present in aqueous solution reduce the surface tension of aqueous phase. In soil–water systems, this can result in water drainage and reductions in field capacity and hydraulic conductivity. In this investigation, the surface tension of surfactant solutions mixed with soil—in a constant fixed ratio—was measured as a function of surfactant concentration. Two anionic surfactants were used: sodium dodecyl sulphate and sodium bis (2-ethylhexyl) sulfosuccinate. Two soils were also used—a clay soil and a sandy soil. The key observation made by this investigation was that the addition of soil to the surfactant solution provided a further component of surface tension reduction. Neither soil sample reduced the surface tension of water when surfactant was absent from the aqueous phase, though both soils released soil organic matter at low surfactant concentrations as shown by measurement of the chemical oxygen demand of the supernatant solutions. Furthermore, both surfactants were shown to be weakly adsorbed by soil as shown by the use of a methylene blue assay. It is therefore proposed that the additional reduction in surface tension arises from synergistic interactions between the surfactants and dissolved soil organic matter.

Antioxidant principles of Tanacetum vulgare L. aerial parts

The methanolic extract of aerial parts of Tanacetum vulgare L. (Asteraceae) and its fractions were investigated for antioxidant activity. The crude extract displayed DPPH radical scavenging effects with an EC50 value of 37 +/- 1.2 microg/mL (n=3). Activity-guided fractionations of the crude extract resulted in the isolation of three antioxidant compounds; 3,5-O-dicaffeoylquinic acid (3,5-DCQA), axillarin and luteolin. 3,5-DCQA was the major constituent with antioxidant activity (IC50 = 9.7 microM) comparable with that of the standard quercetin (IC50 = 8.8 microM). Though the isolated compounds were previously known for their antioxidant effects, this is the first report on the identification of 3,5-DCQA from Tanacetum vulgare. The displayed potent antioxidant activity of the crude extract and isolated active principles is in support of the traditional medicinal uses of the plant for disease conditions such as wound healing, rheumatic arthritis and other inflammatory conditions.

Visualization of polyphonic voices inter-animation in CSCL chats

Trausan-Matu, S., & Dascalu, M. (2015). Visualization of Polyphonic Voices Inter-animation in CSCL Chats. Revista Romana de Interactiune Om-Calculator, 8(4), 305–322.

Quantum teleportation via mixed two-mode squeezed states in the coherent-state representation

Quantum teleportation for continuous variables is generally described in phase space by using the Wigner functions. We study quantum teleportation via a mixed two-mode squeezed state in Hilbert-Schmidt space by using the coherent-state representation and operators. This shows directly how the teleported state is related to the original state.

A delphy study of the cooperativisation of the social services in the historical territory of Gipuzkoa

This article shows the main results obtained from the Delphi study, which was made of politicians and technicians from the Department of Social Policy in the County Council of Gipuzkoa, concerning the possibility of cooperativizing the provision of social services in this historical territory. With this in mind, the structure of this article is in two different parts. The first part develops the theoretical framework which serves as inspiration for the empirical work, where note is made of the main theoretical proposals that have a bearing on the collective dimension of citizen participation in the management of public services. Among the various models, those which prioritise public participation through social and solidarity economy entities stand out. The second part concerns itself with the presentation of the field research results. To this end, the methodological notes concerning the preparation process for the Delphi analysis are presented first and this is immediately followed by a synthesis of the main results obtained in this study. The article ends with a section of conclusions and future lines of action.