1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
Título del documento: 1-(2-furoyl)-3,3-(diphenyl)thiourea: spectroscopic characterization and structural study from x-ray powder diffraction using simulated annealing
Revista: Revista mexicana de física
Base de datos: PERIÓDICA
Número de sistema: 000381422
ISSN: 0035-001X
Autors: 1
2
3
1
Institucions: 1Universidad de La Habana, Instituto de Ciencia y Tecnología de Materiales, La Habana. Cuba
2Universidad Nacional Autónoma de México, Instituto de Investigaciones en Materiales, México, Distrito Federal. México
3Instituto Politécnico Nacional, Escuela Superior de Física y Matemáticas, México, Distrito Federal. México
Any:
Període: Ene-Feb
Volum: 61
Número: 1
Paginació: 64-68
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, teórico
Resumen en inglés 1-Furoyl-3,3-diphenylthiourea (FDFT) was synthesized, and characterized by FTIR, 1H and 13C NMR and ab initio X-ray powder structure analysis. FDFT crystallizes in the monoclinic space group P21 with α 12.691(1), b = 6.026(2), c = 11.861(1) Å, β = 117.95(2) and V = 801.5(3) Å3. The crystal structure has been determined from laboratory X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. The thiourea group makes a dihedral angle of 73.8(6)° with the furoyl group. In the crystal structure, molecules are linked by van der Waals interactions, forming one-dimensional chains along the a axis
Disciplines Física y astronomía
Paraules clau: Física de materia condensada,
Furoylthioureas,
Difracción de rayos X,
Estructura cristalina,
Recocido simulado,
FTIR
Keyword: Physics and astronomy,
Condensed matter physics,
Furoylthioureas,
X-ray diffraction,
Crystal structure,
Simulated annealing,
FTIR
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