DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene

Kesan G., Kaya M. F., BİLGE M., ALVER Ö., PARLAK C.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.101, ss.22-30, 2013 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 101
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.saa.2012.09.049
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.22-30
  • Anahtar Kelimeler: 1-Pyrrolidino-1-cyclopentene, Vibrational spectra, DFT, SQM, PED, R(0) STRUCTURAL PARAMETERS, AB-INITIO CALCULATIONS, CONFORMATIONAL-ANALYSIS, VIBRATIONAL-SPECTRA, FREQUENCIES, ASSIGNMENT, STABILITY, ENAMINES, ROUTE
  • Anadolu Üniversitesi Adresli: Evet

Özet

FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C9H15N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be the most stable conformer of 1py1cp. (C) 2012 Elsevier B.V. All rights reserved.