Spectroscopic and quantum chemical studies of molecular geometry, frontier molecular orbital, NLO, NBO analysis of 7-chloro-1 methyl-5-phenyl-1,5-dihydro-benzo[1,4]diazepine-2,4-dione

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• 作者：B. Sylaja^a ; ^{shylaja_b@ymail.com" class="auth_mail" title="E-mail the corresponding author} ; S. Gunasekaran^b ; S. Srinivasan^c
• 关键词：Vibrational frequency assignments ; NMR ; Molecular electrostatic potential
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：127
• 期：12
• 页码：5055-5064
• 全文大小：1499 K

文摘

The geometry, vibrational frequencies of 7-chloro-1 methyl-5-phenyl-1,5-dihydro-benzo[1,4]diazepine-2,4-dione (Clobazam) are elucidated using quantum chemical calculations. Vibrational frequency assignments are established depending on potential energy distribution. The absorption wavelength, oscillator strength, polarizability, first hyperpolarizability and dipole moment are determined. ¹H and ¹³C NMR chemical shift and its shielding values are calculated and studied. The HOMO, LUMO energies and Natural bond analysis describes the charge transfer within a molecule. Mullikan charges of the compound are interpreted. Molecular electrostatic potential is used to determine the sites for electrophilic and nucleophilic attack.