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Chemical Papers

, Volume 64, Issue 4, pp 504–514 | Cite as

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

  • Özgür AlverEmail author
  • Mustafa Şenyel
Article

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 

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Copyright information

© Institute of Chemistry, Slovak Academy of Sciences 2010

Authors and Affiliations

  1. 1.Plant, Drug and Scientific Research CentreAnadolu UniversityEskişehirTurkey
  2. 2.Department of Physics, Science FacultyAnadolu UniversityEskişehirTurkey

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