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

0498681 - FZÚ 2019 RIV NL eng J - Článek v odborném periodiku
Soltani, A. - Javan, M.B. - Raz, S.G. - Mashkoor, R. - Khalaji, A.D. - Dušek, Michal - Fejfarová, Karla - Palatinus, Lukáš - Rohlíček, Jan - Machek, Pavel
Crystallography, vibrational, electronic and optical analysis of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol.
Journal of Molecular Structure. Roč. 1173, Dec (2018), s. 521-530. ISSN 0022-2860. E-ISSN 1872-8014
Grant CEP: GA ČR(CZ) GA14-03276S
Institucionální podpora: RVO:68378271
Klíčová slova: density function theory * single-crystal X-ray * NMR * thermodynamic properties * UVeVis
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 2.120, rok: 2018

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 BDP 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.
Trvalý link: http://hdl.handle.net/11104/0291819