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Master's Dissertation
DOI
10.11606/D.54.1993.tde-05112008-160208
Document
Author
Full name
Maria Cristina Nonato Costa
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 1993
Supervisor
Committee
Mascarenhas, Yvonne Primerano (President)
Oliva, Glaucius
Pilli, Ronaldo Aloise
Title in Portuguese
Análise da estrutura molecular de compostos orgânicos por difração de raios-x e mecânica molecular.
Keywords in Portuguese
Difração
Mecânica molecular
Raios-X
Abstract in Portuguese
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)Å, b=12.574(2)Å, c=17.413(5)Å, β=94.44°, Z=8, Dx=1.089 g/cm3, V=3331.45Å3; as estruturas cristalográficas e por mecânica molecular não apresentam grandes desvios. [B]: triclínico, grupo espacial P1¯, a=8.467(7)Å, b=8.7361(3)Å, c=12.468(9)Å, α=82.401(5)°, β=83.096(6)°, ϒ=69.026(5)°, Z=2, Dx=1.430 g/cm3, V=850.95Å3; 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°. 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)Å, b=12.807(3)Å, c=26.812(5)Å, Z=4, Dx=1.197 g/cm3, V=2511.49Å3. 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.
Title in English
Molecular structure analysis of organic compounds by X-ray diffraction and molecular mechanics.
Keywords in English
Diffraction
Molecular mechanics
X-ray
Abstract in English
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)Å, b=12.574(2)Å, c=17.413(5)Å, β=94.44°, Z=8, Dx=1.089 g/cm3, V=3331.45Å3; the crystallographic and molecular mechanics structures dont show large differences. [B]: triclinic, space group P1¯, a=8.467(7)Å, b=8.7361(3)Å, c=12.468(9)Å, α=82.401(5)°, β=83.096(6)°, ϒ=69.026(5)°, Z=2, Dx=1.430 g/cm3, V=850.95Å3; 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°. 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)Å, b=12.807(3)Å, c=26.812(5)Å, Z=4, Dx=1.197 g/cm3, V=2511.49Å3. 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.
 
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Publishing Date
2008-11-06
 
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