Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies
| hal.structure.identifier | Laboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS] | |
| dc.contributor.author | HARMOUZI, Asmaa | |
| hal.structure.identifier | Molecular Chemistry and Natural Substances Laboratory | |
| hal.structure.identifier | EST Khenifra | |
| dc.contributor.author | BOUACHRINE, Mohammed | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | GUIONNEAU, Philippe | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | FARGUES, Alexandre | |
| hal.structure.identifier | Laboratoire de Physique des Matériaux et Modélisation des Systèmes [LP2MS] | |
| dc.contributor.author | BELAARAJ, Abdesselam | |
| dc.date.issued | 2021-09 | |
| dc.identifier.issn | 0036-0244 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | MAIK Nauka/Interperiodica | |
| dc.subject.en | Absorption bands | |
| dc.subject.en | Frontier molecular orbitals | |
| dc.subject.en | Band gap energy | |
| dc.subject.en | TD-DFT | |
| dc.title.en | Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1134/S0036024421090028 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii | |
| bordeaux.page | 1864-1870 | |
| bordeaux.volume | 95 | |
| bordeaux.issue | 9 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-03379927 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-03379927v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Russian%20Journal%20of%20Physical%20Chemistry%20A,%20Focus%20on%20Chemistry%20/%20Zhurnal%20fizicheskoi%20khimii&rft.date=2021-09&rft.volume=95&rft.issue=9&rft.spage=1864-1870&rft.epage=1864-1870&rft.eissn=0036-0244&rft.issn=0036-0244&rft.au=HARMOUZI,%20Asmaa&BOUACHRINE,%20Mohammed&GUIONNEAU,%20Philippe&FARGUES,%20Alexandre&BELAARAJ,%20Abdesselam&rft.genre=article |
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