Silveira, Rafael Gomes daCatão, Anderson José LopesCunha, Beatriz Nogueira daAlmeida, FernandoDiniz, Luan FarinelliClavijo, Juan Carlos TenorioEllena, Javier AlcidesKuznetsov, Aleksey EvgenyevichBatista, Alzir AzevedoAlcântara, Edésio2019-05-082019-05-082018SILVEIRA, R. G. da et al. Facile synthesis and characterization of symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide thiourea : experimental and theoretical investigations. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 12, p. 2502-2513, 2018. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532018001202502>. Acesso em: 7 mar. 2019.1678-4790http://www.repositorio.ufop.br/handle/123456789/11228A thiourea derivative, N-[(phenylcarbonyl)carbamothioyl]benzamide, was synthesized and characterized by elemental analysis, thermal analysis, spectroscopic methods (Fourier transform infrared (FTIR), UV-Vis, Raman, matrix-assisted laser desorption-ionization time-of-flight mass spectrometry (MALDI-TOF), tandem mass spectrometry (MS/MS) and nuclear magnetic resonance (NMR)) and quantum-chemical calculations. The synthetic route was simple and efficient, conducted just by one-step and no purification step was needed. The compound crystallizes in a non-centrosymmetric orthorhombic crystal system with a P21 21 21 space group, with a= 5.06220(10) Å, b= 11.8623(3) Å, c= 21.9682(8) Å. The molecular conformation of the solid is stabilized by the N-H···O intramolecular hydrogen bond, which was present in the X-ray structure and was also found in the optimized geometry. The theoretical analysis showed that this strong interaction remains even when molecules are solvated, i.e., the rotation barrier and the hydrogen bond strength are greater than the solvent stabilization energy. In addition to this hydrogen bond effect, the relative position of phenyl groups has a certain influence on the chemical behavior of this thiourea and probably for other phenylthioureas.en-USabertoThioureas derivativeIntramolecular hydrogen bondArtigo publicado em periodicoTodo o conteúdo do periódico Journal of the Brazilian Chemical Society, exceto onde identificado, está sob uma licença Creative Commons 4.0 que permite copiar, distribuir e transmitir o trabalho em qualquer suporte ou formato desde que sejam citados o autor e o licenciante. Fonte: Journal of the Brazilian Chemical Society <http://www.scielo.br/scielo.php?script=sci_serial&pid=0103-5053&lng=en&nrm=iso>. Acesso em: 02 jan. 2017.http://dx.doi.org/10.21577/0103-5053.20180129