Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study.

Medimagh, Mouna; Issaoui, Noureddine; Gatfaoui, Sofian; Antonia Brandán, Silvia; Al-Dossary, Omar; Marouani, Houda; J Wojcik, Marek

Medimagh, Mouna; Issaoui, Noureddine; Gatfaoui, Sofian; Antonia Brandán, Silvia; Al-Dossary, Omar; Marouani, Houda; J Wojcik, Marek.

Afiliação

Medimagh M; University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir, 5079, Tunisia.
Issaoui N; University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir, 5079, Tunisia.
Gatfaoui S; University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte, 7021, Tunisia.
Antonia Brandán S; Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000, San Miguel de Tucumán, Tucumán, Argentina.
Al-Dossary O; Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia.
Marouani H; University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte, 7021, Tunisia.
J Wojcik M; Faculty of Chemistry, Jagiellonian University, 30-387 Krakow, Gronostajowa 2, Poland.

Heliyon ; 7(10): e08204, 2021 Oct.

Article em En | MEDLINE | ID: mdl-34754970

Palavras-chave

AIM; DFT; Docking; HOMO-LUMO; Non-covalent interactions

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Heliyon Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Tunísia País de publicação: Reino Unido

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