STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION

Emi̇ne Deni̇z Çalişir and Şaki̇r Erkoç ()
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Emi̇ne Deni̇z Çalişir: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey
Şaki̇r Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2006, vol. 17, issue 08, 1179-1190

Abstract: The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3),ab initio(RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

Keywords: Dipropyl sulfide; semi-empirical methods; ab initiocalculation; density functional theory; QSAR; 31.15.Ct; 31.15.Ew; 33.20.Ea (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0129183106009588

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