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Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation

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Al-Azhar University – Gaza
Chemek M.; Rhouma F.I.H.; Chemek M.; Safi Z.; Kadi A.; Naili S.; Wazzan N.; Kamel A.
Chemek, Mourad (36909455100); Rhouma, F.I.H. (37011723300); Chemek, Marouane (56502127900); Safi, Zaki (16199979600); Kadi, Ammar (57729489700); Naili, Salem (59168819300); Wazzan, Nuha (36155094500); Kamel, Alimi (59378555600)
36909455100; 37011723300; 56502127900; 16199979600; 57729489700; 59168819300; 36155094500; 59378555600
2024
Journal of Molecular Modeling
Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation
30
8
Springer Science and Business Media Deutschland GmbH
271
Laboratoire de Recherche: Synthèse asymétrique et ingénierie moléculaire de matériaux organiques pour l’électronique organique (LR18ES19), Faculté des Sciences de Monastir, Monastir, 5000, Tunisia; Institut Supérieur des Sciences Appliquées et de Technologie de Sousse (ISSAT-Sousse), Université de Sousse-Tunisie, Sousse, Tunisia; Laboratory of Nanomaterials and Renewable Energy Systems, Research and Technology Center of Energy, Borj-Cedria Science and Technology Park, BP 95, Hammam-Lif, 2050, Tunisia; Department of Food and Biotechnology, South Ural State University, Chelyabinsk, 454080, Russian Federation; Chemistry Department, Faculty of Science, Al Azhar University-Gaza, P.O Box 1277, Gaza, Palestine; Department of Physics, College of Science, Qassim University, Buraydah, 51452, Saudi Arabia; Chemistry Department, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Institut National de Recherche et d’Analyse Physico-chimique, Biotechpôle Sidi Thabet, Ariana, 2020, Tunisia
Chemek M., Laboratoire de Recherche: Synthèse asymétrique et ingénierie moléculaire de matériaux organiques pour l’électronique organique (LR18ES19), Faculté des Sciences de Monastir, Monastir, 5000, Tunisia, Institut Supérieur des Sciences Appliquées et de Technologie de Sousse (ISSAT-Sousse), Université de Sousse-Tunisie, Sousse, Tunisia; Rhouma F.I.H., Laboratory of Nanomaterials and Renewable Energy Systems, Research and Technology Center of Energy, Borj-Cedria Science and Technology Park, BP 95, Hammam-Lif, 2050, Tunisia; Chemek M., Department of Food and Biotechnology, South Ural State University, Chelyabinsk, 454080, Russian Federation; Safi Z., Chemistry Department, Faculty of Science, Al Azhar University-Gaza, P.O Box 1277, Gaza, Palestine; Kadi A., Department of Food and Biotechnology, South Ural State University, Chelyabinsk, 454080, Russian Federation; Naili S., Department of Physics, College of Science, Qassim University, Buraydah, 51452, Saudi Arabia; Wazzan N., Chemistry Department, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Kamel A., Laboratoire de Recherche: Synthèse asymétrique et ingénierie moléculaire de matériaux organiques pour l’électronique organique (LR18ES19), Faculté des Sciences de Monastir, Monastir, 5000, Tunisia, Institut National de Recherche et d’Analyse Physico-chimique, Biotechpôle Sidi Thabet, Ariana, 2020, Tunisia
M. Chemek; Laboratoire de Recherche: Synthèse asymétrique et ingénierie moléculaire de matériaux organiques pour l’électronique organique (LR18ES19), Faculté des Sciences de Monastir, Monastir, 5000, Tunisia; email: chmek_mourad@yahoo.fr
9
10.1007/s00894-024-06062-4
4-(methoxyphenyl acetonitrile) (MPA); Charge transfer; Density functional theory; Electronic structure; Optical properties; Optoelectronic properties
4 (methoxyphenyl acetonitrile); acetal; acetonitrile; dimethylamino; monomer; n,n dimethylformamide; unclassified drug; absorption; Article; chemical modification; density functional theory; electric potential; geometry; Knoevenagel condensation; nonhuman; optics; article; controlled study; drug analysis; electronics; software