Molecular structure, FT-IR, FT-Raman, NMR studies and first order molecular hyperpolarizabilities by the DFT method of mirtazapine and its comparison with mianserin

GÜNEŞDOĞDU SAĞDINÇ, SEDA; Sahinturk, Ayse

doi:10.1016/j.saa.2012.11.043

Molecular structure, FT-IR, FT-Raman, NMR studies and first order molecular hyperpolarizabilities by the DFT method of mirtazapine and its comparison with mianserin

GÜNEŞDOĞDU SAĞDINÇ S., Sahinturk A. E.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.104, ss.222-234, 2013 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 104
Basım Tarihi: 2013
Doi Numarası: 10.1016/j.saa.2012.11.043
Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.222-234
Kocaeli Üniversitesi Adresli: Evet

Özet

Mirtazapine (+/-)-1,2,3,4,10,14b-hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine is a compound with antidepressant therapeutic effects. It is the 6-aza derivative of the tetracyclic antidepressant mianserin (+/-)-2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-alpha]azepine. The FT-IR and FT-Raman spectra of mirtazapine have been recorded in 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The optimized geometry, energies, nonlinear optical properties, vibrational frequencies, C-13, H-1 and N-15 NMR chemical shift values of mirtazapine have been determined using the density functional theory (DFT/B3LYP) method. A comparison of the experimental and theoretical results of mirtazapine indicates that the density-functional B3LYP method is able to provide satisfactory results for predicting vibrational and NMR properties. The experimental and calculated results for mirtazapine have also been compared with mianserin. Crown Copyright (c) 2012 Published by Elsevier B.V. All rights reserved.