Ligação de hidrogênio intermolecular entre o benzeno e as espécies doadoras de próton: HF, HCl, HCN, H2O, NH3, CH4 E C2H6

• Autor(a) principal: Silva, Jefferson José Soares da
• Data de Publicação: 2015
• Tipo de documento: Tese
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UFPB
• Texto Completo: https://repositorio.ufpb.br/jspui/handle/tede/8208
• topic: Ligação de Hidrogênio Intermolecular; Intermolecular Hydrogen bond; Benzeno; Benzene; CIENCIAS EXATAS E DA TERRA::QUIMICA

This work deals with the computational quantum study of structural, electronic , vibrational and topological properties of hydrogen complexes C6H6•••HX , with proton, donor species , HF , HCl , H2O , HCN , NH3 , CH4 and C2H6 , interacting with a region of high electron density of the type π present in benzene. The computational methods of electronic structure Density Functional Theory with Hybrid functional B3LYP and PBE1PBE and Perturbative Theory of Many Bodies of order 2 were employed, all with the Pople basis set 6-311 ++ G ( d, p ) . The values of hydrogen bonding energy were submitted to Basis set superposition error and Vibrational Zero Point Energy corrections. The complexes of hydrogen HF, HCl, HCN, H2O and NH3 showed increments in H-X bond length, while CH4 and C2H6 have presented a shortening, H-C bond length due to formation of the intermolecular bond. The corrected intermolecular energy values follow the reverse trend of the values obtained for the increase, in H-X bond length. With the exception of ethane, all redshift values are positive, with higher values when the symmetry was not fixed. The employment of quantum theory of atoms in molecules shows the change in electron density of both interacting species, and in addition the density values are small and the density of the Laplacian are positive. The methods followed the same trend for the properties of interest, suggesting the use of calculations via density functional theory due to lower computational requirements, to study such systems.