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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   winter 2018 , Volume 14 , Number 4; Page(s) 343 To 352.

Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives

Author(s):  Ahmed Sikiru Akinyeye*, SEMIRE BANJO, Adeogun Abideen Idowu
* Department of Chemical Sciences, Kwara State University, Malete, Nigeria
The solvatochromic behaviour of two ketonic derivatives of benzodiazepine namely 7-chloro-1-methyl-5-phenyl-1, 5-benzodiazepine-2, 4-dione (Clobazam® ) and 5, (2-chlorophenyl)-7-nitro-2, 3-dihydro-1, 4-benzodiazepine-2-one (Clonazepam® ) were analysed in some selected solvents of different polarities using UV-Visible spectroscopy and DFT computational techniques. The solute-solvent interactions were evaluated by means of Kamlet-Taft’ s Linear Solvation Energy Relationship (LSER) concept. The results show that electronic absorption properties of the compounds depend on the solvent polarity and both specific and non-specific interactions between solute and solvent. Also, the spectral properties show satisfactory correlation with solvatochromic parameters (α , β and π ). The plot of ῡ max calculated against ῡ max observed in the representative solvents gives a good linear regression value of R2=0. 998. The results of Frontier Orbital calculations showing the differences between HOMO and LUMO of the ground states and various excited states of Clobazam® and Clonazepam® are-5. 15eV and-4. 20eV respectively and both are in good agreement with the most important transitions observed in the two compounds.
Keyword(s): Solvatochromic,Benzodiazepine,Linear solvation energy,Frontier orbital calculations,solvent polarity
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