Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa

Química Nova

Wagner B. De Almeida¹ 

[1] ,Universidade Federal de Minas Gerais Instituto de Ciências Exatas Departamento de QuímicaBelo Horizonte MG

关键词: cyclooctane;    conformational analysis;    ab initio calculations;    gas phase electron diffraction;   

DOI  :  10.1590/S0100-40422000000500006

来源: SciELO

【 摘 要 】

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase and ab initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions.

【 授权许可】

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