Based on Thesis (PH. D.)--University of Michigan, 1944. / Cover title. "Contribution from the Chemical laboratory of the University of Michigan." "Reprinted from the Journal of the American chemical society, 66 ... (1944)." Includes bibliographical references.

Orientador: Eduardo René Pérez González / Banca: Marcos Nogueira Eberlin / Banca: Marcos Fernando de Souza Teixeira / O Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, PosMat, tem caráter institucional e integra as atividades de pesquisa em materiais de diversos campi da Unesp / Resumo: Moléculas que contem o núcleo guanidinico podem apresentar isomerismo Z/E assim como atividade biológica. O conhecimento dos tipos de isômeros é importante para o estudo dos mecanismos de ação farmacológica. O presente trabalho descreve a síntese de novos compostos do tipo benzoilguanidinas com bons rendimentos e o estudo desses compostos por Espectroscopia de Ressonância Magnética Nuclear de Hidrogênio, de Carbono e de Nitrogênio, por Espectroscopia de absorção na região do Infra-Vermelho e do UV-Vis, e por Espectrometria de Massas usando ionização por Eletrospray. Como resultado dos estudos das benzoilguanidinas, por ESI-MS, foram propostos dois caminhos de fragmentação para explicar a formação dos íons observados. O isomerismo E/Z das guanidinas sintetizadas foi estudado por análises de RMN em solução (experimentos de H-C HSQC e HMBC, H-N HMBC, H-H COSY e NOESY) com variação de temperatura. Os compostos com os grupos p-bromo e p-cloroanilina nas suas estruturas existem principalmente na forma isomérica Z, entretanto as guanidinas que contém a molécula de p-nitroanilina apresentam uma menor população deste isômero / Abstract: Molecules which contain the guanidinic core can present Z/E isomerism as well as biological activity. Knowledge of the type of isomers is important to the study of pharmacological action mechanisms. The present work describes the synthesis of new benzoylguanidines. All the compounds were analyzed by NMR, ESI-MS, FT-IR and UV-vis techniques. As a result of the studies of benzoilguanidines, by ESI-MS, three fragmentation mechanisms were proposed to explain the formation of observed íons. A The E/Z isomerism of the synthesized guanidines was studied by NMR analysis in solution (experiments of H-C, HSQC and HMBC, HMBC, H-N, H-H COSY and NOESY) with temperature variation. The compounds with p-bromo and p-chloroaniline groups in their structures are mostly presented in the isomeric form Z, however the guanidines containing p-nitroniline molecule have smaller population of this isomer / Mestre

Made available in DSpace on 2014-06-11T19:30:19Z (GMT). No. of bitstreams: 0 Previous issue date: 2013-02-27Bitstream added on 2014-06-13T20:00:22Z : No. of bitstreams: 1 espiritosanto_rd_me_bauru.pdf: 9080472 bytes, checksum: c96108801f000d48c8a79db9cf6d7638 (MD5) / Moléculas que contem o núcleo guanidinico podem apresentar isomerismo Z/E assim como atividade biológica. O conhecimento dos tipos de isômeros é importante para o estudo dos mecanismos de ação farmacológica. O presente trabalho descreve a síntese de novos compostos do tipo benzoilguanidinas com bons rendimentos e o estudo desses compostos por Espectroscopia de Ressonância Magnética Nuclear de Hidrogênio, de Carbono e de Nitrogênio, por Espectroscopia de absorção na região do Infra-Vermelho e do UV-Vis, e por Espectrometria de Massas usando ionização por Eletrospray. Como resultado dos estudos das benzoilguanidinas, por ESI-MS, foram propostos dois caminhos de fragmentação para explicar a formação dos íons observados. O isomerismo E/Z das guanidinas sintetizadas foi estudado por análises de RMN em solução (experimentos de H-C HSQC e HMBC, H-N HMBC, H-H COSY e NOESY) com variação de temperatura. Os compostos com os grupos p-bromo e p-cloroanilina nas suas estruturas existem principalmente na forma isomérica Z, entretanto as guanidinas que contém a molécula de p-nitroanilina apresentam uma menor população deste isômero / Molecules which contain the guanidinic core can present Z/E isomerism as well as biological activity. Knowledge of the type of isomers is important to the study of pharmacological action mechanisms. The present work describes the synthesis of new benzoylguanidines. All the compounds were analyzed by NMR, ESI-MS, FT-IR and UV-vis techniques. As a result of the studies of benzoilguanidines, by ESI-MS, three fragmentation mechanisms were proposed to explain the formation of observed íons. A The E/Z isomerism of the synthesized guanidines was studied by NMR analysis in solution (experiments of H-C, HSQC and HMBC, HMBC, H-N, H-H COSY and NOESY) with temperature variation. The compounds with p-bromo and p-chloroaniline groups in their structures are mostly presented in the isomeric form Z, however the guanidines containing p-nitroniline molecule have smaller population of this isomer

Three aspects of the isomerization reaction of cyclopropane to propylene were explored, in order to evaluate the suitability of this rearrangement for use as a model reaction in studying the effects of pore diffusion on the rates of chemical change in porous solids. First, kinetic data for this reaction were extended from 555°C to 620°C, with good agreement being obtained with data of others at temperatures below 555°C For the results of this work, as well as for all other published results, the first order homogeneous rate constant at infinite pressure can be represented by log₁₀ k =15.38 [formula omitted] (T in degrees Kelvin) with an accuracy of ± 15% over the temperature range 470°- 620°C. Second, the isomerization was shown to proceed homogeneously in the presence of Pyrex surfaces, even with 60-fold changes in-the surface to volume ratio. Third, the only side reaction of any importance was the decomposition of propylene, which was found to be about 20-50 times slower than the cyclopropane isomerization. These results indicate that the cyclopropane reaction is a satisfactory one for the purposes of studying diffusion controlled processes, but the propylene pyrolysis may restrict the range of desirable experimental conditions. / Applied Science, Faculty of / Chemical and Biological Engineering, Department of / Graduate

Thesis--University of California, Berkeley, 1959. / "Chemistry-General" -t.p. Includes bibliographical references (p. 80-85).

<p> The alpha decay properties of nuclei decaying across the N = 126 closed neutron configuration are examined. A systematic occurrence of isomerism is esteblished in the odd-odd N = 2.27 isotones from a detailed study of 214Fr and 216Ac. Energy level spacings of the odd-odd N = 125 isotones 208Bi, 210At, and 212Fr are found to exhibit a distinct· correspondence. The Mang shell model theory of alpha decay is evoked to explain the reduced width fluctuations of the even-odd N = 127 isotones. Theoretical and experimental results are also presented for the alpha decay of 215Ra. The new isotopes 222Th , 221Th , 218Ra, and . 217R a are synthesized and studied. Precise atomic masses are calculated for several nuclei from the measurement of alpha decay Q-values. </p> / Thesis / Doctor of Philosophy (PhD)

One of the expected outputs of organic chemistry in "RVP G" is the application of rules of organic systematic terminology for the description of compounds, with the posibility of sing trivial names. There are several handbooks oriented on nomenclature of organic compounds that are available on Czech market. However, repeated imperfections appear in them permanently: the textbooks do not comply with the hybridisation of carbon atoms, the same simple examples are repeated, the rules are so simplified that they lead to the application of incorrect terminology principles etc. The submitted thesis is dealing with the matters of the terminology of organic compounds - with created tutorial material as its outcome. It is in the form of compendium of organic terminology accompanied by the exercises. The contribution of submitted thesis is complex insight into the theme and collection of tutorial materials intended mainly for the high school teachers first of all. Nevertheless it can be used by the students of high schools or basic courses of colleges as well.

This document only includes an excerpt of the corresponding thesis or dissertation. To request a digital scan of the full text, please contact the Ruth Lilly Medical Library's Interlibrary Loan Department (rlmlill@iu.edu).

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Law Chi-Kin. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. / Includes bibliographical references. / Abstracts in English and Chinese. / Abstract --- p.i / Acknowledgements --- p.iii / Table of Contents --- p.iv / List of Tables --- p.vi / List of Figures --- p.viii / Chapter Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1 / Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2 / Chapter 1.3 --- The Gaussian-3X Method --- p.2 / Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3 / Chapter 1.5 --- Remark on the Location of Equilibrium and Transition Structures --- p.3 / Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4 / Chapter 1.7 --- Scope of the Thesis --- p.4 / Chapter 1.8 --- References --- p.5 / Chapter Chapter 2 --- Gaussian´ؤ3 Heats of Formation for (CH)6 Isomers --- p.6 / Chapter 2.1 --- Introduction --- p.6 / Chapter 2.2 --- Methods of Calculation and Results --- p.7 / Chapter 2.3 --- Discussion --- p.9 / Chapter 2.4 --- Conclusion --- p.11 / Chapter 2.5 --- Publication Note --- p.12 / Chapter 2.6 --- References --- p.12 / Chapter Chapter 3 --- A Gaussian-3 Investigation of N7 Isomers --- p.14 / Chapter 3.1 --- Introduction --- p.14 / Chapter 3.2 --- Computational Method and Results --- p.16 / Chapter 3.3 --- Discussion --- p.16 / Chapter 3.4 --- Conclusion --- p.24 / Chapter 3.5 --- Publication Note --- p.24 / Chapter 3.6 --- References --- p.24 / Chapter Chapter 4 --- A Gaussian-3 Study of N7+ and N7- Isomers --- p.27 / Chapter 4.1 --- Introduction --- p.27 / Chapter 4.2 --- Computational Method and Results --- p.29 / Chapter 4.3 --- Discussion --- p.30 / Chapter 4.3.1 --- The N7+ isomers --- p.30 / Chapter 4.3.2 --- The N7- isomers --- p.37 / Chapter 4.4 --- Conclusion --- p.41 / Chapter 4.5 --- Publication Note --- p.41 / Chapter 4.6 --- References --- p.41 / Chapter Chapter 5 --- "Thermochemistry of Chlorine Fluorides ClFn, n = 1-7, and Their Singly Charged Cations and Anions: A Gaussian-3 and Gaussian-3X Study" --- p.45 / Chapter 5.1 --- Introduction --- p.45 / Chapter 5.2 --- Methods of Calculations --- p.47 / Chapter 5.3 --- Results and Discussion --- p.48 / Chapter 5.3.1 --- Comparison of the G3 and G3X methods --- p.48 / Chapter 5.3.2 --- Assessments of the experimental results --- p.54 / Chapter 5.3.3 --- "Bond dissociation energies of ClFn, ClFn+, and ClFn-" --- p.57 / Chapter 5.3.4 --- Summary of the thermochemical data --- p.58 / Chapter 5.4 --- Conclusion --- p.59 / Chapter 5.5 --- Publication Note --- p.60 / Chapter 5.6 --- References --- p.60 / Chapter Chapter 6 --- A Gaussian-3 Study of the Photoionization and Dissociative Photoionization Channels of Dimethyl Sulfide --- p.63 / Chapter 6.1 --- Introduction --- p.63 / Chapter 6.2 --- Methods of Calculations --- p.64 / Chapter 6.3 --- Results and Discussion --- p.64 / Chapter 6.3.1 --- Bond cleavage reactions --- p.67 / Chapter 6.3.2 --- Dissociation channels involving transition structures --- p.68 / Chapter 6.4 --- Conclusion --- p.70 / Chapter 6.5 --- Publication Note --- p.70 / Chapter 6.6 --- References --- p.70 / Chapter Chapter 7 --- "Theoretical Study of the Electronic Structures of Carbon and Silicon Nanotubes, Carbon and Silicon Nanowires" --- p.72 / Chapter 7.1 --- Introduction --- p.72 / Chapter 7.2 --- Models and Computational Methods --- p.74 / Chapter 7.3 --- Results and Discussion --- p.75 / Chapter 7.4 --- Conclusion --- p.87 / Chapter 7.5 --- Publication Note --- p.87 / Chapter 7.6 --- References --- p.87 / Chapter Chapter 8 --- Conclusion --- p.90 / Appendix A --- p.91 / Appendix B