Scaled AB INITIO and DFT vibrational

investigation of 2,5- dimethyls hexane

 

A. Aboulmouhajir1*, S. Mouatarif1, A. Mahsoun1, N. El Hamdani2

1Equipe de Recherche de Chemoinformatique et Spectroscopie, Laboratoire de Chimie Physique

2Laboratoire de chimie bioorganique,

Département  de Chimie, Faculté des Sciences, Université Chouaib Doukkali, B. P. 20,  24000 El Jadida, Maroc.

* Corresponding author. E-mail: aboulmouhajir@gmail.com

Received: 17 September 2013; revised version accepted: 27 April 2014

 

Abstract

     2,5-Dimethyl hexane vibrational analysis have been investigated based on a normal mode calculations of the most and less-stable conformers. A scaled ab initio force field in term of non redundant local symmetry coordinates have been used and the results were confronted to the conformational dependence of the vibrational spectra, supported by the temperature sensitivity.

 

Keywords: Ab initio; Conformational isomerism;Vibrational spectra; Normal modes calculation; Scaled ab initio local symmetry force field.

 


 

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