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Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol

Soltani, A. and Javan, M.B. and Raz, S.G. and Mashkoor, R. and Khalaji, A.D. and Dusek, M. and Fejfarova, K. and Palatinus, L. and Rohlicek, J. and Machek, P. (2018) Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol. Journal of Molecular Structure, 1173. pp. 521-530.

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Abstract

This work reports synthesis and characterization of a novel compound, 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP). The crystal structure of this Schiff base is determined and compared with DFT calculations. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) is applied to study the optical, electronic properties, vibrational frequencies and optimized structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol by B3LYP, M06–2X, and ab initio (HF) methods and 6–311++G (d,p) basis set. The geometry and electronic properties, thermodynamic functions and atomic charges of the title compound are reported too. Finally, the calculated normal mode vibrational frequencies provide thermodynamic properties through the principle of statistical mechanics. A natural bond orbital (NBO) analysis was carried out to explain the charge transfer or delocalization of charge due to intra-molecular interactions. © 2018 Elsevier B.V.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Calculations; Charge transfer; Chemical bonds; Crystal structure; Electronic properties; Molecular structure; Nuclear magnetic resonance; Phenols; Polyols; Single crystals; Statistical mechanics; Thermodynamic properties; X ray crystallography, Density function theory; Intramolecular interactions; Natural bond orbital analysis; Optical analysis; Optimized structures; Synthesis and characterizations; Thermodynamic functions; Time dependent density functional theory, Density functional theory
Subjects: QU بیوشیمی
مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: UNSPECIFIED
Depositing User: GOUMS
Date Deposited: 18 Dec 2018 06:22
Last Modified: 18 Dec 2018 06:22
URI: http://eprints.goums.ac.ir/id/eprint/9707

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