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Master's Dissertation
DOI
https://doi.org/10.11606/D.75.2006.tde-15092006-163541
Document
Author
Full name
Ana Carolina Mafud Landgraff
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 2006
Supervisor
Committee
Gambardella, Maria Teresa do Prado (President)
Cavalheiro, Eder Tadeu Gomes
Santos, Carlos de Oliveira Paiva
Title in Portuguese
Estrutura cristalina e molecular de derivados de ditiocarbamatos.
Keywords in Portuguese
Difração de raio-X
Dithiocarbamato
Estrutura cristalina
Abstract in Portuguese
A parte intodutória deste trabalho descreve os conceitos básicos da teoria de determminação de estruturas cristalinas, além de alguns aspéctos de ditiocarbamatos. Na parte experimental estão descritas as estruturas cristalinas e moleculares de quatro compostos: Morfolinoditiocarbamato de potássio monoidratado: Sistema cristalino monoclínico; grupo espacial P21/c; Z=4; a=6,723(5); b=17,260(4); c=8,190(8) Å; Beta =108,99(1)0; V=898,7(3) Å3; D=1,621 Mg/m3. O índice de discordância é R(F)=0,0472 (R (F)*= 0,1064 para todas as reflexões), com S=1,012 para 1615 reflexões observadas com I > ou = 2 gama(I) e 107 parâmetros refinados. Morfolinoditiocarbamato de Morfolina: Sistema cristalino monoclínico; grupo espacial P21/c; Z=4; a=7,938(5); b=18,323(1); c=8,826(5) Å; Beta =110,21(5)0; V=1206,16(25) Å3; D=1,381 Mg/m3. O índice de discordância é R(F)= 0,0505 (R (F)*= 0,1273para todas as reflexões), com S=0,997 para 2021 reflexões observadas com I > ou = 2 gama(I) e 191 parâmetros refinados. Morfolinoditiocarbamato de Amônio: Sistema cristalino monoclínico; grupo espacial P21/a; Z=4; a=8,881(9); b=9,002(9); c=11,889(5) Å; beta =104,318(5) 0; V=921,85(12) Å3; D=1,30 Mg/m3. O índice de discordância é R(F)= 0,0557 (R (F)*= 0,0731 para todas as reflexões), com S=1,053 para 2093 reflexões observadas com I > ou = 2 gama(I) e 141 parâmetros refinados. 1-Piperidinoditiocarbamato de Piperidina: Sistema cristalino monoclínico; grupo espacial P21; Z=8; a=12,397(7); b=15,470(1); c=14,320(5) Å; beta =93,326(5)0; V=2741,99(9) Å3; D=1,191 Mg/m3. O índice de discordância é R(F)= 0,0541 (R (F)*= 0,1809 para todas as reflexões), com S=0,974 para 3850 reflexões observadas com I > ou = 2 gama(I) e 542 parâmetros refinados.
Title in English
Crystaline and molecular structure of dithiocarbamates derivades.
Keywords in English
Crystalie Structure
Dithiocarbamate
X-Ray Difraction
Abstract in English
The first part of this work is a brief description of basics concepts of X ray for a structure solution and some concepts of dithiocarbamates. The experimental part contains the crystal and molecular structure for four compounds and its supramolecular interactions. Potassium Morfolinodithiocarbamate: monoclinic system; space group P21/c; Z=4; a=6.723(5); b=17.260(4); c=8.190(8) Å; b=108.9(1)0; V=898.7(3) Å3; D=1.621 Mg/m3; 1615 observed reflections (I ³ 2s(I)); NPAR=107. The final disagreement indices are: R(F)=0.0472. R (F)*= 0.1064; S=1.012. Morfoline Morfolinodithiocarbamate: monoclinic system; space group P21/c; Z=4; a=7.938(5); b=18.323(1); c=8.826(5) Å; b=110.2(5)0; V=1206.16(25) Å3; D=1.381 Mg/m3; 2021 observed reflections (I ³ 2s(I)); NPAR=191. The final disagreement indices are: R(F)= 0.0505; R(F)*=0.1273; S=0.997. Amonium Morfolinodithiocarbamate: monoclinic system; space group P21/a; Z=4; a=8.881(9); b=9.002(9); c=11.889(5) Å; b=104.3(5) 0; V=921.85(12) Å3; D=1.30 Mg/m3; 2093 observed reflections (I ³ 2s(I)); NPAR=141. The final disagreement indices are: R(F)= 0.0557; R(F)*=0.0731; S=1.053. Piperidiniun 1-Piperidinodithiocarbamate: monoclinic system; space group P21; Z=8; a =12.397(7); b=15.470(1); c=14.320(5) Å; b=93.326(5)0; V=2741.99(9) Å3; D=1.191 Mg/m3; 3850 observed reflections (I ³ 2s(I)); NPAR=542. The final disagreement indices are: R(F)= 0.0541; R(F)*= 0.1809; S=0.974.
 
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Publishing Date
2006-09-29
 
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