Vibrational spectroscopic investigation and conformational analysis of 1-cyclohexylpiperazine
JOURNAL OF MOLECULAR STRUCTURE, vol.975, no.1-3, pp.85-92, 2010 (SCI-Expanded, Scopus)
- 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.