Towards the understanding of the spectroscopic behaviour of the C-H oscillator in C-H center dot center dot center dot O hydrogen bonds: the effect of solvent polarity

resumo

The effect of solvent polarity versus specific C-(HO)-O-... contacts on the vibrational vC-H mode is studied using CHCl3 as a model system. Ab initio SCI-PCM calculations show that the overall shift of the vC-H band, sometimes ascribed to the C-(HO)-O-... hydrogen bonding, can in fact be explained by the electrostatic interaction with a dielectric environment. The presence of a new X-H band assigned to the C-(HO)-O-... bonded forms - remains as the most reliable evidence of C-(HO)-O-... hydrogen bonding. (C) 2004 Elsevier B.V. All rights reserved.

palavras-chave

AB-INITIO CALCULATIONS; VIBRATIONAL SPECTROSCOPY; NMR; CHLOROFORM; HYDRATION; IMPROPER; MIXTURES; SPECTRA; DIMERS; ORIGIN

categoria

Chemistry; Physics

autores

Ribeiro-Claro, PJA; Vaz, PD

nossos autores

Partilhe este projeto

Publicações similares

Usamos cookies para atividades de marketing e para lhe oferecer uma melhor experiência de navegação. Ao clicar em “Aceitar Cookies” você concorda com nossa política de cookies. Leia sobre como usamos cookies clicando em "Política de Privacidade e Cookies".