Golestan University of Medical Sciences Repository

Synthesis, Characterization, Crystal Structure, and DFT Study of 4-Bromo-2-(4,6-Dichloro-Phenylimino)-Phenol

Soltani, A. and Mashkoor, R. and Khalaji, A.D. and Raz, S.G. and Ghoran, S.H. and Dusek, M. and Fejfarova, K. and Kanani, Y. (2019) Synthesis, Characterization, Crystal Structure, and DFT Study of 4-Bromo-2-(4,6-Dichloro-Phenylimino)-Phenol. Journal of Structural Chemistry, 60 (6). pp. 890-897.

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Abstract

The experimental crystal structure of a Schiff base compound 4-bromo-2-(4,6-dichloro-phenylimino)-phenol 1 is determined by single crystal X-ray diffraction and also characterized by FT-IR and 1H NMR spectroscopy. The electronic structure in the gas phase is studied by density functional theory (DFT) calculations.The theoretical results have good agreement with the data obtained from the crystallographic analysis. In addition, theoretical configurations which refer to the title compound are relaxed and studied in terms of the combined analysis of HOMO-LUMO energy gap, total density of states (DOS), partial density of state (PDOS), overlap population density of state (OPDOS), molecular electrostatic potential (MEP), NMR spectra, and harmonic vibrational frequencies. © 2019, Pleiades Publishing, Inc.

Item Type: Article
Additional Information: cited By 0
Subjects: QU بیوشیمی
مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 22 Sep 2019 11:18
Last Modified: 22 Sep 2019 11:18
URI: http://eprints.goums.ac.ir/id/eprint/10329

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