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Ahmed, Sikiru, Semire, Banjo, Adeogun, Abideen. (1396). Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives. , 14(4), 343-352.
Sikiru Akinyeye Ahmed; Banjo Semire; Abideen Idowu Adeogun. "Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives". , 14, 4, 1396, 343-352.
Ahmed, Sikiru, Semire, Banjo, Adeogun, Abideen. (1396). 'Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives', , 14(4), pp. 343-352.
Ahmed, Sikiru, Semire, Banjo, Adeogun, Abideen. Quantum-Chemical and Solvatochromic analysis of solvent effects on the Electronic Absorption Spectra of Some Benzodiazepine Derivatives. , 1396; 14(4): 343-352.

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

Journal of Physical & Theoretical Chemistry
مقاله 4، دوره 14، شماره 4، فروردین 2018، صفحه 343-352  XML اصل مقاله (776.43 K)
نوع مقاله: Research Paper
نویسندگان
Sikiru Akinyeye Ahmed email orcid 1؛ Banjo Semire2؛ Abideen Idowu Adeogun3
1Department of Chemical Sciences, Kwara State University, Malete. Nigeria.
2Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria
3Federal University of Agriculture, Abeokuta. Nigeria
چکیده
ABSTRACT

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 ῡmax calculated against ῡmax 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.
کلیدواژه‌ها
Solvatochromic؛ Benzodiazepine؛ Linear solvation energy؛ Frontier orbital calculations؛ solvent polarity
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