title: Molecular structure, FT-IR, FT-Raman, NMR studies and first order molecular hyperpolarizabilities by the DFT method of mirtazapine and its comparison with mianserin.
abstract: 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.
authors.affiliation: University of Kocaeli, Faculty of Science, Dept. of Physics, Kocaeli, Turkey. seda.sagdinc@gmail.com
authors.forename: Seda G
authors.initials: SG
authors.lastname: Sagdinc
authors.forename: Ayse Erbay
authors.initials: AE
authors.lastname: Sahinturk
mesh_terms: D016880:Anisotropy; D006851:Hydrochloric Acid / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008803:Mianserin / Q000031:analogs & derivatives* / Q000737:chemistry*; D000078785:Mirtazapine; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D008803:Mianserin; D000078785:Mirtazapine; D006851:Hydrochloric Acid