Vibrational spectroscopic investigation and conformational analysis of 1-cyclohexylpiperazine


Alver O., Parlak C.

JOURNAL OF MOLECULAR STRUCTURE, cilt.975, ss.85-92, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 975
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.molstruc.2010.03.090
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.85-92

Özet

The possible stable conformers of 1-cyclohexylpiperazine (1-chpp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy in the region of 4000-200 cm(-1). The optimized geometric structures concerning to the minimum on the potential energy surface were investigated by B3LYP hybrid density functional theory method together with 6-31G(d) basis set. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and equatorial-equatorial (e-e) form is supposed to be the most stable form of 1-chpp molecule. (C) 2010 Elsevier B.V. All rights reserved.