Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine

✍ Scribed by Özgür Alver; Mustafa Şenyel

• Book ID: 111491356
• Publisher: Versita
• Year: 2010
• Tongue: English
• Weight: 470 KB
• Volume: 64
• Category: Article
• ISSN: 0366-6352
• DOI: 10.2478/s11696-010-0021-y

✦ Synopsis

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.