Vibrational spectroscopic investigation and conformational analysis of 1-cyclohexylpiperazine

Alver O., PARLAK C.

JOURNAL OF MOLECULAR STRUCTURE, vol.975, no.1-3, pp.85-92, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 975 Issue: 1-3
  • Publication Date: 2010
  • Doi Number: 10.1016/j.molstruc.2010.03.090
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.85-92
  • Keywords: 1-Cyclohexylpiperazine, Vibrational spectra, Conformational analysis, DFT, HUMAN MELANOCORTIN-4 RECEPTOR, ANTAGONISTS, SPECTRA, POTENT, SERIES
  • Anadolu University Affiliated: Yes

Abstract

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.