Computational note on theoretical studies of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate


ATALAY Y., Sancak K. , AVCI D.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.774, ss.33-34, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 774
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.theochem.2006.07.008
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.33-34

Özet

The molecular geometry and vibrational frequencies of the title (C10H8N4S4) compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31 G(d) basis set. Comparison of the observed fundamental vibrational frequencies of the title compound and calculated results by density functional B3LYP and HF methods indicate that B3LYP is superior to the scaled HF approach for molecular vibrational problems. (c) 2006 Elsevier B.V. All rights reserved.