Estudo teórico das ligações dihidrogênio com base nos Índices de ligação multicêntricos

AUTOR(ES)

Alessandra Meireles Rezende

DATA DE PUBLICAÇÃO

2009

RESUMO

The chemical bonds are of extreme relevance to understanding the structure of the matter, thus, in the study of organic and inorganic systems the main instrument chemical is the concept of chemistry bonding. One of the theories more used to describe the chemical bonds is the theory of the Lewis, but, cases more complexes as the multicenter bond, generally must not be represented by the classical models. In these cases, the bond indices are applied for drawing these systems more complexes. In last years, multicenters systems that couldnt be described by the classical models, have being represented by a new kind of bond which is called dihydrogen bond, that has being largely studied. This kind of bond can be represented by GXHσ+Hσ-M, where X is an atom more electronegative than hydrogen atom and M less electronegative than hydrogen one and G an atom or group of atoms attached to X. As these types of interaction cant be description by the model of the Lewis, an alternative way to that this problem could be by multicenter bond indices theoretical study. In this sense, the main goal of this work were study the bond of dihydrogen systems using the concept of multicenter bond indices.

ASSUNTO(S)

three center bond indices multicenter indices índices multicêntricos índices de ligação de três centros quimica ligação dihidrogênio dihydrogen binding

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