FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine


Chandra S., Saleem H., ERDOĞDU Y., Subashchandrabose S., Krishnan A. R. , Gulluoglu M. T.

JOURNAL OF MOLECULAR STRUCTURE, vol.998, pp.69-78, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 998
  • Publication Date: 2011
  • Doi Number: 10.1016/j.molstruc.2011.05.014
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.69-78
  • Keywords: FT-IR, FT-Raman, 4A1BP, NBO, HOMO-LUMO, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATIONS, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, HARTREE-FOCK, PIPERIDINE, CONFORMATION, PYRROLIDINE, DERIVATIVES, FREQUENCIES
  • Gazi University Affiliated: No

Abstract

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of 4A1BP have been calculated by using density functional theory methods with B3LYP and 6-31G(d,p) basis set. Using the same basis set NBO analysis was performed. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed. Mulliken charges were also calculated using B3LYP/6-31, 6-311, 6-311++G(d,p) level method. (C) 2011 Elsevier B.V. All rights reserved.