DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine

BAĞLAYAN Ö., Kaya M. F., PARLAK C., ŞENYEL M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.90, pp.109-117, 2012 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 90
  • Publication Date: 2012
  • Doi Number: 10.1016/j.saa.2011.12.048
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.109-117
  • Keywords: 1-Cyclobutylpiperazine, Vibrational spectra, Solvent effect, FED, DFT, B3LYP, R(0) STRUCTURAL PARAMETERS, CONFORMATIONAL STABILITY, VIBRATIONAL ASSIGNMENT, FORCE-FIELDS, AB-INITIO, SPECTRA
  • Anadolu University Affiliated: Yes

Abstract

FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cbpp (C8H16N2) are theoretically examined by means of B3LYP hybrid density functional theory (OFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (FED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cbpp have been predicted. Calculations are employed for four different conformations of 1cbpp, both in gas phase and in solution. Solvent effects are investigated using chloroform and dimethylsulfoxide. All results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. IR and Raman intensities of 1cbpp are solvent dependent. (C) 2011 Elsevier B.V. All rights reserved.