Structural and electronic properties of dipropyl sulfide: A theoretical investigation


Calisir E. D. , Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.17, sa.8, ss.1179-1190, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 17 Konu: 8
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1142/s0129183106009588
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Sayfa Sayıları: ss.1179-1190

Özet

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.