Thesis (MTech (Chemistry))--Cape Peninsula University of Technology, 2016. / Inclusion compounds of two hydroxyl hosts with a variety of guests have been investigated. These host compounds are bulky molecules and have the ability to interact with smaller organic guests to form new compounds. The host 9-(1-naphthyl)-9H-xanthen-9-ol (H1), forms inclusion compounds with pyridine (PYR), N,N-dimethylacetamide (DMA), morpholine (MORP) and N-methyl-2-pyrrolidinone (NMP). The crystal structures of H1•NMP, H1•DMA and H1•MORP1 were successfully solved in the triclinic space group PĪ, whereas the inclusion compound H1•PYR crystallised in the monoclinic space group P21/c. A different inclusion compound involving morpholine, H1•MORP2 resulted from dissolution of H1 in a 1:1 molar ratio of MORP: DMA. H1•MORP2 crystallised in the space group PĪ. All of the abovementioned inclusion compounds demonstrated a host: guest ratio of 1:1 except for H1•MORP1 (host: guest ratio = 1: ). H1 interacts with pyridine and morpholine guests via (Host)O-H•••N(Guest) hydrogen bonds and via (Host)OH•••O(Guest) hydrogen bonds with N-methyl-2-pyrrolidinone and N,N-dimethylacetamide.

One of the degradation processes of zirconium-based nuclear fuel assemblies is irradiation-induced growth, an anisotropic, stress-independent, macroscopic deformation mechanism that elongates fuel cladding tubes axially. Irradiation-induced growth is driven by the irradiation-induced formation of dislocation loops, where the evolution of the loop structure can be complex, with the initial formation of loop generating transient growth, while the later formation of component dislocation loops, or loops, leads to accelerated growth. A full mechanistic understanding of loop nucleation is as yet unforthcoming. This thesis utilizes the diffraction peak broadening analysis software, named extended Convolutional Multiple Whole Profile, to study the dislocation structure evolution of neutron- and proton-irradiated zirconium alloys in order to validate proton-irradiation as a effective tool for the study of irradiation damage in relation to irradiation-induced growth. The diffraction profiles obtained exhibit unexpected features present in the tails of the Bragg peaks, tentatively attributed here to either strained regions of matrix, or diffuse scattering from severely distorted regions around nucleating precipitates, both originating from an increased solute concentration. The diffraction results indicate that the proton-irradiated samples exhibit qualitatively similar behaviours as seen from neutron-irradiation, such as a threshold irradiation dose before the formation of loops, however, a continued increase of loop dislocation density determined from peak broadening analysis is not observed by transmission electron microscopy. It is also shown that the Nb-containing Low-Sn ZIRLO® alloy has a lower dislocation density than the Nb-free Zircaloy-2 after the formation of loops correlating well with the relative irradiation-induced growth behaviours observed in- reactor. A correlation between a reduction in the loop dislocation density and the formation of loops is observed in Low-Sn ZIRLO® and Zr-1.60Sn-0.033Fe, providing support for the hypothesis that vacancy loops transform into loops. Zr- 0.61Sn-0.024Fe and Zr-1.60Sn-0.033Fe alloys show a rapid increase in the loop dislocation density in the initial stages of proton-irradiation, likely due to the low irradiation-resistance of the precipitates present in these alloys.

Este trabalho consta de uma introdução teórica tratando, do conceito de cristal, da interação entre o raio-X e o meio cristalino e dos fundamentos dos métodos de determinação de estruturas moleculares de pequeno porte aplicados na solução das estruturas cristalinas dos complexos: Praseodímio, Neodímio e Európio com Perrenato e Trans-l, 4-ditiano-l, 4-dióxido,(TDTD), tendo fórmula geral [Ln(H2O)4(&#951 TDTD) (&#951 &#8217 ReO4) (&#956-&#9512-TDTD)]n (ReO4)2n &#8226 nTDTD onde, Ln= Eu, Pr, Nd e Metil-2,6-anhidro-3-azido-4-0-benzoil-3-deoxi-&#945-D-iodopiranosideo, um novo derivado de 2,5-dioxabiciclo [2,2,2] octano. Determinou-se que os complexos envolvendo íons latanídeos, tem estruturas isomorfas, que refinaram para os valores finais: R(eu)=0.067, R(Pr)= 0.074, R(Nd)= 0.061. As características principais das estruturas são as seguintes: a) sistema cristalino ortorrômbico; b) o íon Ln3+ é coordenado por nove átomos de oxigênio dos grupos TDTD, perrenato e H2O. Os átomos de oxigênio que coordenam o cátion formam formam uma configuração antiprisma quadrado de Arquimedes com chapéu; c) o íon de terra rara se encontra em posição especial de simetria C2; d) a estrutura possui uma desordem ocupacional com relação a três átomos de oxigênio descoordenados do perrenato que coordena o íon Ln3+ através de um oxigênio situado também em posição de simetria C2. Explica-se os resultados do espectro de emissão do Eu3+ à luz dos resultados estruturais obtidos, comparando estes resultados com outros descritos na literatura. A estrutura do complexo orgânico, com fórmula química C14H15N3O5, foi determinada utilizando métodos diretos. A conformação do anel de seis membros foi determinada como sendo aproximadamente um barco torcido. / This work consists of a theoretical introduction to the concept of a crystal, the interaction between X-ray and the crystalline medium and some aspects concerning the methods of structure determination, applied to the crystal structure of the complexes: Praseodymium, Neodymium and Europium Perrhenate with Trans-l,4-dithiane-l,4-dioxide (TDTD) of general formula: [Ln(H2O)4(&#951 TDTD) (&#951 &#8217 ReO4) (&#956-&#9512-TDTD)]n (ReO4)2n &#8226 nTDTD, where Ln= Eu, Pr, Nd and Methyl-2,6-anhydro-3-azido-4-0-benzoyl-3-deoxy-&#945-D-iodopyranoside, a new 2,5-Dioxabicycle [2,2,2] octane derivative. It was determined that the complexes involving lanthanide ions are structurally isomorphous, the structures refined to the final values of: R(Nd)=0.061, R(Pr)=0.074, R(Eu)=0.067. The principal characteristics of these structures are: a) the crystal system is orthorhombic; b) the ion Ln3+ is coordinated by nine oxygen atoms of TDTD, perrhenate and water molecules. The coordinated oxygen have an approximate Antiprismatic Arquimedian Capped Square conformation; c) the rare earth atom is located on a crystallographic C2 position; d) the structure has an occupational disorder, with relation to three uncoordinated oxygen atoms of the perrhenate group that coordinates the cation by the oxygen located on the special position with exact point symmetry C2. The emission spectra of the Eu3+ ion is explained based on the structure information obtained from x-ray analysis. Also a comparison is traced with other coordination compounds, with the lanthanide ion Ln3+, revealing some important aspects of these structures. The structure of the compound with chemical formula C14H15N3O5 was determined using direct methods. The six member ring C(1)-O(5)-C(4)-C(3)-C(2) is in an approximate twist-boat conformation.

by Mok-Yin Chow. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1992. / Includes bibliographical references (leaves 55-58). / Acknowledgement --- p.1 / Abstract --- p.2 / Contents --- p.3 / List of Figures --- p.4 / List of Tables --- p.5 / Chapter 1. --- Introduction --- p.6 / Chapter I. --- Chemistry of pseudohalides --- p.6 / Chapter II. --- Infrared spectroscopy of pseudohalides --- p.8 / Chapter III. --- Chemistry of metal carboxylates --- p.10 / Chapter IV. --- Infrared spectroscopy of carboxylates --- p.13 / Chapter V. --- Chemistry of betaine ligands --- p.14 / Chapter VI. --- Objectives of this research --- p.15 / Chapter 2. --- Experimental --- p.17 / Chapter I. --- Preparation --- p.17 / Chapter II. --- X-ray crystallography --- p.21 / Chapter 3. --- Results and discussion --- p.23 / Chapter I. --- "Isostructural complexes Co2(bet)2(N3)4 1,Zn2(bet)2(N3)42, Cd2(bet)2(N3)4 3, and Cd2(bet)2(NCO)4 4" --- p.23 / Chapter II. --- Copper(II) complex Cu2(bet)2(N3)2(N03)2 5 --- p.29 / Chapter III. --- Cadmium(II) complexes Cd3(bet)4(SCN)6(H20)2 6 and Cd(prbet)(NCS)2 7 --- p.34 / Chapter IV. --- Barium(II) complex Ba(pybet)2(NCS)2 8 --- p.43 / Chapter V. --- Cobalt(II) complex [Co(pybet)2(NCS)(H20)3]2[Co(NCS)4] 9 --- p.49 / Chapter VI. --- Conclusion --- p.53 / References --- p.55 / Publications based on work reported in this thesis --- p.59 / Appendix --- p.60

by Ka-wai Wong. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1995. / Includes bibliographical references (leaves 106-109). / TABLE OF CONTENTS --- p.i / ABSTRACT --- p.v / LIST OF FIGURES --- p.vi / LIST OF TABLES --- p.xi / LIST OF ABBREVIATIONS --- p.x / Chapter Chapter 1 --- Research Background --- p.1 / Chapter 1.1 --- Introduction --- p.1 / Chapter 1.2 --- The effect of solid acceptance angle --- p.2 / Chapter 1.3 --- Research goals --- p.4 / Chapter 1.3.1 --- Determination of the electron spectrometer transmission function --- p.4 / Chapter 1.3.2 --- Novel depth profiling technique by adjusting the solid acceptance angle --- p.6 / Chapter 1.3.3 --- Correction to conventional ARXPS --- p.8 / Chapter 1.4 --- Thesis Structure --- p.8 / Chapter Chapter 2 --- Fundamentals of X-ray Photoelectron Spectroscopy --- p.9 / Chapter 2.1 --- Introduction --- p.9 / Chapter 2.2 --- X-ray Photoelectron Spectroscopy (XPS) --- p.9 / Chapter 2.2.1 --- Basic principles --- p.9 / Chapter 2.2.2 --- Surface sensitivity --- p.11 / Chapter 2.2.3 --- A typical XPS spectrum --- p.13 / Chapter 2.3 --- Qualitative analysis --- p.16 / Chapter 2.3.1 --- Binding energy --- p.16 / Chapter 2.3.2 --- Chemical state information --- p.17 / Chapter 2.4 --- Quantitative analysis --- p.20 / Chapter 2.4.1 --- Factors affecting intensity --- p.20 / Chapter 2.4.2 --- Homogeneous materials --- p.22 / Chapter 2.4.3 --- Layer structure --- p.23 / Chapter Chapter 3 --- Instrumentation --- p.26 / Chapter 3.1 --- XPS spectrometer --- p.26 / Chapter 3.1.1 --- Magnetic immersion lens system --- p.26 / Chapter 3.1.2 --- Tunable iris --- p.29 / Chapter 3.1.3 --- Scan plates --- p.29 / Chapter 3.1.4 --- Input lens aperture --- p.32 / Chapter 3.2 --- Calibration of the iris --- p.32 / Chapter 3.3 --- Applications --- p.35 / Chapter 3.3.1 --- Two dimensional XPS imaging --- p.35 / Chapter 3.3.2 --- ARXPS --- p.37 / Chapter 3.4 --- Summary --- p.37 / Chapter Chapter 4 --- Determination of electron spectrometer transmission function --- p.38 / Chapter 4.1 --- Introduction --- p.38 / Chapter 4.2 --- Traditional method of determination --- p.39 / Chapter 4.3 --- Methodology of the novel approach --- p.40 / Chapter 4.4 --- Calculation Procedures and Results --- p.48 / Chapter 4.5 --- Results and Discussions --- p.50 / Chapter 4.6 --- Conclusions --- p.57 / Chapter Chapter 5 --- "Depth Profiling by Adjusting the Solid Acceptance Angle: a Starting Point to “ Three-Dimensional Imaging""" --- p.59 / Chapter 5.1 --- Introduction --- p.59 / Chapter 5.2 --- Theoretical Background --- p.60 / Chapter 5.2.1 --- Quantification of Intensity --- p.60 / Chapter 5.3 --- Experimental --- p.69 / Chapter 5.3.1 --- Operation --- p.69 / Chapter 5.3.2 --- Calibration of iris --- p.70 / Chapter 5.3.3 --- Novel depth profile by adjusting the solid acceptance angle --- p.71 / Chapter 5.4 --- Results and Discussions --- p.71 / Chapter 5.4.1 --- Depth Profiles --- p.71 / Chapter 5.4.2 --- "Concept of ""Three-Dimensional XPS Imaging""" --- p.72 / Chapter 5.5 --- Conclusions --- p.76 / Chapter Chapter 6 --- Correction to Quantitative X-ray Photoelectron Spectroscopy with Consideration of the Solid Acceptance Angle --- p.79 / Chapter 6.1 --- Introduction --- p.79 / Chapter 6.2 --- The effect of the solid acceptance angle --- p.80 / Chapter 6.3 --- Theoretical Background --- p.83 / Chapter 6.4 --- Results and Discussions --- p.87 / Chapter 6.4.1 --- Homogeneous Sample --- p.87 / Chapter 6.4.2 --- Layer structure --- p.90 / Chapter 6.4.3 --- Simulation plots and further investigation --- p.92 / Chapter 6.5 --- Conclusions --- p.101 / Chapter Chapter 7 --- Conclusion --- p.103 / Acknowledgment --- p.105 / References --- p.106

by Poon Mei Yu. / Thesis submitted in: Dec. 1997. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1998. / Includes bibliographical references (leaves 127-132). / Abstract also in Chinese. / Declaration --- p.i / Acknowledgement --- p.ii / Table of Contents --- p.iii / Abbreviations --- p.xi / List of Figures --- p.xiv / List of Tables --- p.xvii / Abstract --- p.xxi / Introduction --- p.1 / Chapter Chapter 1: --- Obesity & related abnormalities --- p.2 / Chapter Chapter 2: --- Measurement of body fat --- p.11 / Objective --- p.18 / Chapter Chapter 3: --- Purpose of study --- p.19 / Method --- p.24 / Chapter Chapter 4: --- Technical considerations on CT technique --- p.25 / Chapter Chapter 5: --- Data Collection --- p.32 / Chapter Chapter 6: --- Data Analysis --- p.44 / Results --- p.49 / Chapter Chapter 7: --- Amount of adipose tissue --- p.50 / Chapter Chapter 8: --- "Adipose tissue distribution, VSR & VTR" --- p.81 / Discussion --- p.105 / Chapter Chapter 9: --- Discussion --- p.106 / Conclusions --- p.122 / Chapter Chapter 10: --- Conclusions --- p.123 / References --- p.127 / Appendix I --- p.133 / Appendix II --- p.136 / Appendix III --- p.139 / DECLARATION --- p.i / ACKNOWLEDGEMENT --- p.ii / TABLE OF CONTENTS --- p.iii / Brief Contents --- p.iii / Detailed Contents --- p.v / ABBREVIATIONS --- p.xi / LIST OF FIGURES --- p.xiv / LIST OF TABLES --- p.xvii / ABSTRACT --- p.xxi / INTRODUCTION --- p.1 / Chapter Chapter 1: --- OBESITY & RELATED ABNORMALITIES --- p.2 / Chapter 1.1 --- Adipose Tissue --- p.2 / Chapter 1.2 --- Classification of Adiposity --- p.3 / Chapter 1.3 --- Obesity --- p.5 / Chapter Chapter 2: --- MEASUREMENT OF BODY FAT --- p.11 / Chapter 2.1 --- Methods of Measuring Body Fat --- p.11 / Chapter 2.1.1 --- Non-imaging Methods --- p.12 / Chapter 2.1.2 --- Imaging Methods --- p.13 / Chapter 2.1.2.1 --- Plain radiograph --- p.13 / Chapter 2.1.2.2 --- Ultrasound --- p.13 / Chapter 2.1.2.3 --- Computed tomography --- p.14 / Chapter 2.1.2.4 --- Magnetic resonance imaging --- p.16 / OBJECTIVE --- p.18 / Chapter Chapter 3: --- PURPOSE OF STUDY --- p.19 / Chapter 3.1 --- Objectives --- p.19 / Chapter 3.2 --- Explanation --- p.20 / Chapter 3.2.1 --- Best level of AT area measurement --- p.21 / Chapter 3.2.2 --- Linear AT dimension --- p.22 / Chapter 3.2.3 --- Sex and age differences --- p.22 / Chapter 3.2.4 --- Difference in attenuation interval of fat --- p.23 / METHOD --- p.24 / Chapter Chapter 4: --- TECHNICAL CONSIDERATIONS ON CT TECHNIQUE --- p.25 / Chapter 4.1 --- Defining Anatomy --- p.25 / Chapter 4.1.1 --- Abdominal visceral cavity --- p.26 / Chapter 4.1.1.1 --- Diaphragm --- p.26 / Chapter 4.1.1.2 --- Pelvis --- p.26 / Chapter 4.1.1.3 --- Boundary at mid-potion --- p.27 / Chapter 4.1.2 --- Intra- and retro- peritoneal compartments --- p.28 / Chapter 4.2 --- Attenuation interval of fat --- p.29 / Chapter 4.2.1 --- Distinctive pixel value vs. attenuation interval --- p.30 / Chapter 4.2.2 --- Choice of interval --- p.30 / Chapter Chapter 5: --- DATA COLLECTION --- p.32 / Chapter 5.1 --- Subjects --- p.32 / Chapter 5.2 --- Acquisition --- p.33 / Chapter 5.3 --- Measurement --- p.34 / Chapter 5.3.1 --- AT area measurement --- p.35 / Chapter 5.3.2 --- Linear AT measurement --- p.38 / Chapter 5.3.2.1 --- Subcutaneous AT thickness --- p.38 / Chapter 5.3.2.2 --- Visceral AT thickness --- p.39 / Chapter Chapter 6: --- DATA ANALYSIS --- p.44 / Chapter 6.1 --- Tools --- p.44 / Chapter 6.2 --- Mathematical Assumptions --- p.45 / RESULTS --- p.49 / Chapter Chapter 7: --- AMOUNT OF ADIPOSE TISSUE --- p.50 / Chapter 7.1 --- AT Volumes --- p.50 / Chapter 7.1.1 --- In male and female subgroups --- p.50 / Chapter 7.1.2 --- VAT and SAT increase with TAT --- p.52 / Chapter 7.1.3 --- A VAT volume vs. VAT volume --- p.54 / Chapter 7.2 --- AT Areas at Various Anatomical Levels --- p.55 / Chapter 7.2.1 --- In male and female subgroups --- p.56 / Chapter 7.2.2 --- Correlation between AT volumes and areas --- p.62 / Chapter 7.2.3 --- Prediction of abdominal AT volumes from AT areas --- p.63 / Chapter 7.3 --- Linear AT Dimensions --- p.66 / Chapter 7.3.1 --- Linear SAT dimensions correlated to AT volumes --- p.66 / Chapter 7.3.2 --- Linear VAT dimensions correlated to AT volumes --- p.68 / Chapter 7.3.3 --- Prediction of abdominal SAT volume --- p.70 / Chapter 7.3.4 --- Prediction of abdominal A VAT volume --- p.71 / Chapter 7.3.5 --- Prediction of abdominal TAT volume --- p.72 / Chapter 7.4 --- "AT Measurements, Sex and Age" --- p.73 / Chapter 7.4.1 --- In whole study population --- p.73 / Chapter 7.4.2 --- In male and female subgroups --- p.75 / Chapter 7.5 --- Difference in Attenuation Interval --- p.79 / Chapter Chapter 8: --- DISTRIBUTION OF ADIPOSE TISSUE: VSR & VTR --- p.81 / Chapter 8.1 --- VSR --- p.81 / Chapter 8.1.1 --- Correlation --- p.82 / Chapter 8.1.2 --- Prediction --- p.83 / Chapter 8.1.3 --- Effect of attenuation interval --- p.84 / Chapter 8.1.3.1 --- On VSR value --- p.84 / Chapter 8.1.3.2 --- On correlation and prediction results --- p.86 / Chapter 8.2 --- VTR --- p.88 / Chapter 8.2.1 --- Correlation --- p.88 / Chapter 8.2.2 --- Prediction --- p.89 / Chapter 8.2.3 --- Effect of attenuation interval --- p.91 / Chapter 8.2.3.1 --- On VTR value --- p.91 / Chapter 8.2.3.2 --- On correlation and prediction results --- p.93 / Chapter 8.3 --- VSR vs. VTR --- p.95 / Chapter 8.4 --- "VSR, VTR, Sex and Age" --- p.96 / Chapter 8.4.1 --- Correlation --- p.99 / Chapter 8.4.2 --- Prediction --- p.100 / Chapter 8.4.3 --- VSR and VTR increase with age --- p.101 / DISCUSSION --- p.105 / Chapter Chapter 9: --- DISCUSSION --- p.106 / Chapter 9.1 --- Absolute AT Content (Amount) --- p.106 / Chapter 9.1.1 --- AT areas of various anatomical levels --- p.106 / Chapter 9.1.1.1 --- Correlated to AT volume --- p.107 / Chapter 9.1.1.2 --- Prediction of abdominal A T volume: best level --- p.107 / Chapter 9.1.2 --- Linear AT dimensions --- p.109 / Chapter 9.1.2.1 --- Correlated to AT volume --- p.109 / Chapter 9.1.2.2 --- Prediction of abdominal AT volume --- p.111 / Chapter 9.2 --- AT Distribution Indices: VSR and VTR --- p.112 / Chapter 9.2.1 --- The best level --- p.114 / Chapter 9.3 --- Sex and Age Difference --- p.114 / Chapter 9.3.1 --- absolute AT content --- p.114 / Chapter 9.3.2 --- VSR and VTR --- p.116 / Chapter 9.4 --- Difference in Attenuation Interval --- p.118 / Chapter 9.4.1 --- Absolute AT content --- p.118 / Chapter 9.4.2 --- VSR and VTR --- p.119 / Chapter 9.5 --- Limitations --- p.120 / Chapter 9.5.1 --- Study population --- p.120 / Chapter 9.5.2 --- Differentiation of compartments --- p.121 / CONCLUSIONS --- p.122 / Chapter Chapter 10: --- CONCLUSIONS --- p.123 / Chapter 10.1 --- Absolute AT Content in Abdomen --- p.123 / Chapter 10.2 --- Abdominal AT Distribution --- p.125 / Chapter 10.3 --- Effect of Attenuation Interval --- p.126 / REFERENCES --- p.127 / APPENDIX I: Comparison of study populations & scanning techniques --- p.133 / APPENDIX II: Comparison of definitions of attenuation interval of fat and anatomical compartments --- p.136 / APPENDIX III: Statistical summary of the adipose tissue measurements in this study --- p.139

Photocopy of typescript. / Digitized by Kansas Correctional Industries

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Biology, 1981. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE. / Vita. / Includes bibliographical references. / by Thomas Clifford Alber. / Ph.D.

Este trabalho visou a análise estrutural de três compostos orgânicos: [A] : (2SR, 8SR)-2-(8-O-borinil-8-fenil)etil piperidina (C17H28NOB), [B] : (1SR, 2SR)-1-p-Bromoanilina-1-fenil-2-metil-3-pentanona -(C18H20NOBr) e [C] : um triterpeno-(C30O3H46) por difração de raio-X e por mecânica molecular. As estruturas no estado sólido foram primeiramente obtidas por difração de raios-x por monocristais, e posteriormente analisadas por mecânica molecular. [A]: monoclínico, grupo espacial C2/c, a=15.259(3)&#197, b=12.574(2)&#197, c=17.413(5)&#197, &#946=94.44&#176, Z=8, Dx=1.089 g/cm3, V=3331.45޵ as estruturas cristalográficas e por mecânica molecular não apresentam grandes desvios. [B]: triclínico, grupo espacial P1&#175, a=8.467(7)&#197, b=8.7361(3)&#197, c=12.468(9)&#197, &#945=82.401(5)&#176, &#946=83.096(6)&#176, &#978=69.026(5)&#176, Z=2, Dx=1.430 g/cm3, V=850.95޵ a principal diferença entre as duas estruturas cristalográfica e por mecânica molecular está no ângulo de torsão C(2)-C(1)-N-C(8) de 59.8&#176. Entre as moléculas relacionadas pelo centro de inversão existe duas pontes de hidrogênio entre os átomos O-N. [C]: ortorrômbico, grupo espacial P212121, a=7.314(7)&#197, b=12.807(3)&#197, c=26.812(5)&#197, Z=4, Dx=1.197 g/cm3, V=2511.49&#1973. Não existem grandes diferenças entre as estruturas cristalográficas e por mecânica molecular. As moléculas estão dimerizadas por uma ponte de hidrogênio entre os átomos (O1) e (O2) das moléculas relacionadas por simetria. / This work aimed the structural analysis of three organic compounds: [A] : (2SR, 8SR)-2-(8-O-borinyl-8-phenyl)ethyl piperidine (C17H28NOB), [B] : (1SR, 2SR)-1-p-Bromoaniline-1-phenyl-2-methyl-3-pentanone -(C18H20NOBr) e [C] : um triterpene-(C30O3H46) using X-ray diffraction and molecular mechanics. The solid state structures were firstly obtained by X-ray diffraction of single crystals, and further analyzes by molecular mechanics. [A]: monoclinic, space group, C2/c, a=15.259(3)&#197, b=12.574(2)&#197, c=17.413(5)&#197, &#946=94.44&#176, Z=8, Dx=1.089 g/cm3, V=3331.45޵ the crystallographic and molecular mechanics structures dont show large differences. [B]: triclinic, space group P1&#175, a=8.467(7)&#197, b=8.7361(3)&#197, c=12.468(9)&#197, &#945=82.401(5)&#176, &#946=83.096(6)&#176, &#978=69.026(5)&#176, Z=2, Dx=1.430 g/cm3, V=850.95޵ the main difference between the crystallographic and the molecular mechanics structures is in the dihedral angle C(2)-C(1)-N-C(8) de 59.8&#176. There are between the molecules related by inversion center two hydrogen bonds between the atoms O-N. [C]: orthorhombic, space group, P212121, a=7.314(7)&#197, b=12.807(3)&#197, c=26.812(5)&#197, Z=4, Dx=1.197 g/cm3, V=2511.49&#1973. There are not large differences between the crystallographic and the molecular mechanics structures. The molecules are dimerized by a hydrogen bond between the atoms (O1) and (O2) from molecules symmetrically related.

No description available.