VIBRATIONAL INVESTIGATIONS OF 3,4- DIMETHYL 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: 31 July 2014; revised version accepted: 01 January 2015

 

Abstract

     The 3,4- dimethyl hexane conformational isomerism have been investigated in detail based on HF, PostHF and DFT calculations at different basis set in our earlier work[1]. In this communication, computational results, particularly on  HF and B3LYP normal mode vibrations of the most and less-stable conformers using a scaled ab initio force field in term of non redundant local symmetry coordinates are presented to elucidate  the conformational dependence of the vibrational spectra.

 

Keywords: Ab initio; Functional density theory; Conformational isomerism;Vibrational spectra; normal modes calculation; Scaled ab initio local symmetry force field.

 


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