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| Titre : | Understanding the intermolecular interaction of the acceptor-donor complex Tetracyanobenzene(TCNB)-Benzene |
| Auteurs : | Majda Sekkal, Directeur de thèse ; DELLAS Fatima Zohra, 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 : |
This study focuses on obtaining the most stable configurations of TCNB-Benzene
complexes using SAPT0 calculations. Geometrical models were employed, and calculations were performed based on fixed separations between the monomer planes. The role of exchange repulsion in determining the minimum intermolecular interaction and aggregate stability was established. Subsequently, orbital contributions were investigated using the Wavels package to identify the key orbitals involved in stabilizing the minimum structure. The analysis of these orbitals provides valuable insights into their specific roles and their overall influence on the system’s stability. This research enhances our understanding of intermolecular interactions and paves the way for the design of more stable molecular systems. |
Exemplaires (1)
| Code-barres | Cote | Support | Localisation | Section | Disponibilité |
|---|---|---|---|---|---|
| SCT02069 | TCHMS00390 | Périodique | Salle des Thèses | Chimie | Exclu du prêt |
Documents numériques (1)
 Understanding the intermolecular interaction of the acceptor-donor complex Tetracyanobenzene(TCNB)-Benzene Adobe Acrobat PDF |
