Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies
Idioma
en
Article de revue
Este ítem está publicado en
Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii. 2021-09, vol. 95, n° 9, p. 1864-1870
MAIK Nauka/Interperiodica
Resumen en inglés
This study aims to develop a new type of semiconductor materials. In this context, the coordination complex (CH 3-CH 2-C 6 H 4-NH 2) 2 ZnBr 2 material was subjected to UV-Vis spectroscopy and the dependent theoretical ...Leer más >
This study aims to develop a new type of semiconductor materials. In this context, the coordination complex (CH 3-CH 2-C 6 H 4-NH 2) 2 ZnBr 2 material was subjected to UV-Vis spectroscopy and the dependent theoretical density functional theory (TD-DFT) studies. The optical properties such optical absorption, band gap and molecular orbital energies are determined and discussed. The experimental results and theoretical conclusions appear to be in good agreement. Although we checked that the experimental molecular geometry is predicted correctly using the (TD-DFT) method. The molecular electrostatic potential (MEP) was calculated to predict physicochemical properties. The molecular composition of HOMO-LUMO and their band gap energies are represented in order to explain the activity of the title compound. So, the studied material seems to have a semiconductor behavior.< Leer menos
Palabras clave en inglés
Absorption bands
Frontier molecular orbitals
Band gap energy
TD-DFT
Orígen
Importado de HalCentros de investigación