ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine
Özgür Alver and Mustafa Şenyel
Plant, Drug and Scientific Research Centre, Anadolu University, 26470 Eskişehir, Turkey
Received: 1 October 2009 Revised: 1 December 2009 Accepted: 14 December 2009
Abstract: Possible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied
by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000–200 cm−1. Optimized geometric structures related to the minimum on the potential energy surface were investigated by the B3LYP hybrid
density functional theory method using the 6-31G(d) basis set. Comparison of the experimental and theoretical results indicates that the density functional B3LYP method provides
satisfactory results for the prediction of vibrational wavenumbers and structural parameters and equatorial-equatorial (e-e) isomer is supposed to be the most stable form of the 1–4pypp molecule.
Keywords: 1-(4-pyridyl)piperazine - FT-IR - Raman - conformational analysis - DFT
Full paper is available at www.springerlink.com.
Chemical Papers 64 (4) 504–514 (2010)