Vibrational and theoretical analysis of pentyl-4-benzoyl-1[2,4-dinitrophenyl]-5phenyl-1H-pyrazole-3-carboxylate

Ari, Hatice; BÜYÜKMUMCU, ZEKİ; ÖZPOZAN, TALAT; İLHAN, İLHAN; BAHADIR, Ozlem

doi:10.1016/j.saa.2013.03.017

Vibrational and theoretical analysis of pentyl-4-benzoyl-1[2,4-dinitrophenyl]-5phenyl-1H-pyrazole-3-carboxylate

Atıf İçin Kopyala

Ari H., BÜYÜKMUMCU Z., ÖZPOZAN T., İLHAN I. Ö., BAHADIR O.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.110, ss.193-204, 2013 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 110
Basım Tarihi: 2013
Doi Numarası: 10.1016/j.saa.2013.03.017
Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.193-204
Erciyes Üniversitesi Adresli: Evet

Özet

Infrared spectrum of the compound, penty1-4-benzoyl-1-[2,4-dinitrophenyl]-5-phenyl-1H-pyrazole-3carboxylate (PBDPPC) has been measured. Conformational search through relaxed scan has been carried out to find the most stable conformational isomer. After the full geometry optimization for the most stable conformer using B3LYP and BLYP hybrid functionals of Density Functional Theory (OFT), vibrational normal modes have been calculated at the same theoretical levels. Potential Energy Distribution (PED) of each normal mode has been calculated by means of VEDA4 to obtain contributions of internal coordinates to the normal modes. Natural Bond Orbital (NBO) analysis has been performed to get insights into the possible hydrogen bonding sites for all the conformational isomers. (C) 2013 Elsevier B.V. All rights reserved.