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Photo-electronic Computational study of 2- (aryl) -2- (7 (4) - (arylsulfonyl) oxime-1-ethyl-1H-indazol-4-ylidene acetonitrile molecules: DFT and TD-DFT study


 
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1. Title Title of document Photo-electronic Computational study of 2- (aryl) -2- (7 (4) - (arylsulfonyl) oxime-1-ethyl-1H-indazol-4-ylidene acetonitrile molecules: DFT and TD-DFT study
 
2. Creator Author's name, affiliation, country siham LAKRIKH; Faculty of Sciences and Technologies Sultan Moulay Slimane University B.P.523, Beni Mellal, Morocco; Morocco
 
2. Creator Author's name, affiliation, country Hajar Atmani; Faculty of Sciences and Technologies Sultan Moulay Slimane University B.P.523, Beni Mellal, Morocco
 
2. Creator Author's name, affiliation, country bouchra mekkaoui; Faculty of Sciences and Technologies Sultan Moulay Slimane University B.P.523, Beni Mellal, Morocco
 
2. Creator Author's name, affiliation, country latifa laallam; Faculty of Sciences and Technologies Sultan Moulay Slimane University B.P.523, Beni Mellal, Morocco; Morocco
 
2. Creator Author's name, affiliation, country Ahmed Jouaiti; Faculty of Sciences and Technologies Sultan Moulay Slimane University B.P.523, Beni Mellal, Morocco; Morocco
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) DFT; TD-DFT; ELUMO; EHOMO; ∆E (HOMO-LUMO); UV-Vis.
 
4. Description Abstract

In this paper, we used theoretical methods density functional theory to determine the properties of the seven organic molecules based on 2-(aryl)-2-(7(4) -(arylsulfonyl) oxime-1-éthyl-1H-indazol-4-ylidene) acetonitrile. These photo-electronic parameters are very interesting in the photovoltaic field. Such as, energies of High Occupied Molecular Orbitals, Energies of Low Occupied Molecular Orbitals and energy of gap. We explored our results in the determination of electronic and photo-electronic properties of these studies molecules using Time-Dependent Density Functional Theory, indeed the object was to determine the molecules wavelengths, as far as trace the visible ultra-violet spectrum and determine the transition states in the last step. The established results and the elaborated properties shown throughout the document the importance of these molecules especially in photovoltaic fields.

 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 14-02-2021
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/22051
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v9i2.22051
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 9, No 2 (2021)
 
12. Language English=en en
 
13. Relation Supp. Files cover letter (33KB)
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2021 Moroccan Journal of Chemistry