Analysis of vibrational spectra of 2 and 3-methylpiperidine based on density functional theory calculations

ERDOĞDU Y., Gulluoglu M. T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.74, sa.1, ss.162-167, 2009 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 74 Sayı: 1
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.saa.2009.05.025
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.162-167
  • Anahtar Kelimeler: 2 and 3-methylpiperidine, Molecular structure, Vibrational spectra, Density functional theory, MOLECULAR-STRUCTURE, AB-INITIO, PIPERIDINE, PIPERAZINE, MORPHOLINE, RAMAN, NI, CO
  • Gazi Üniversitesi Adresli: Hayır

Özet

The experimental and theoretical vibrational spectra of 2 and 3-methylpiperidine (abbreviated as 2-MP and 3-MP) were studied. The FT-Infrared spectra of 2-MP and 3-MP molecules were recorded in the liquid phase. The structural and spectroscopic analysis of the title molecules were made by using density functional harmonic calculations. For the title molecules, only one form was found most stable structure by using B3LYP level with the 6-311G (d,p) basis set. Selected experimental bands were assigned and characterized based on the scaled theoretical wave numbers by their total energy distribution (TED). Published by Elsevier B.V.