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

Seda G Sagdinc, Ayse Erbay Sahinturk

University of Kocaeli, Faculty of Science, Dept. of Physics, Kocaeli, Turkey. seda.sagdinc@gmail.com

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2013 Mar

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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-a]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, (13)C, (1)H and (15)N 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 © 2012. Published by Elsevier B.V. All rights reserved.

Citation

Seda G Sagdinc, Ayse Erbay Sahinturk. Molecular structure, FT-IR, FT-Raman, NMR studies and first order molecular hyperpolarizabilities by the DFT method of mirtazapine and its comparison with mianserin. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2013 Mar;104:222-34