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-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 17 Sayı: 8
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1142/s0129183106009588
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1179-1190
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.