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| Titre : | understanding intermolecular interaction of the acceptor -donor complexe trinitrobenzene(TNB)-Benzene |
| Auteurs : | Majda Sekkal, Directeur de thèse ; Fatima zohra Berriah, Auteur |
| Type de document : | texte imprimé |
| Editeur : | université Dr mouley tahar, Faculté des Sciences, Saida, Algerie : Alger: univ-saida, 2023 |
| Format : | 39p / 27cm |
| Accompagnement : | + Cd |
| Langues: | Anglais |
| Catégories : | |
| Résumé : |
Intermolecular interactions play a crucial role in numerous chemical and biological processes. Understanding the nature and strength of these interactions is essential for designing efficient materials and optimizing molecular interactions. In this work,the intermolecular interaction between trinitrobenzene and benzene are investigated at the SAPT0/juncc-pVDZ level of theory. Hereby, the interplanar distance is set to 3.5 A˚ which is optimal
for or on top (sandwich) arrangement. Whole this structure turns out to be saddle point minima are found for structures where the benzene is shifted by about 1.1 A˚ within its molecular plane. Of particular interest in this investigation was the exchange-repulsion energy resulting from the overlapping occupied orbitals between the two monomers . |
Exemplaires (1)
| Code-barres | Cote | Support | Localisation | Section | Disponibilité |
|---|---|---|---|---|---|
| SCT02066 | TCHMS00389 | Périodique | Salle des Thèses | Chimie | Exclu du prêt |
Documents numériques (1)
 understanding intermolecular interaction of the acceptor -donor complexe trinitrobenzene(TNB)-Benzene Adobe Acrobat PDF |
