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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

 

E-mail: ozguralver@anadolu.edu.tr

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.

DOI: 10.2478/s11696-010-0021-y

 

Chemical Papers 64 (4) 504–514 (2010)

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