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Structural And Electronic Properties Of Dipropyl Sulfide: A Theoretical Investigation

Author

Listed:
  • 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)

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.

Suggested Citation

  • Emi̇ne Deni̇z Çalişir & Şaki̇r Erkoç, 2006. "Structural And Electronic Properties Of Dipropyl Sulfide: A Theoretical Investigation," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 17(08), pages 1179-1190.
    • Handle: RePEc:wsi:ijmpcx:v:17:y:2006:i:08:n:s0129183106009588
    DOI: 10.1142/S0129183106009588
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