APPLICATION OF THE AMYR CALCULATING METHOD ON QUINOXALINE, 3-CHLOROQUINOXALINE, AND 3-METHYLQUINOXALINE IN THE INTERACTION WITH n WATER MOLECULES ( n VARIES FROM 1 TO 6)
A. El Assyry, B. Benali, A. Boucetta, B. Lakhrissi
Université Ibn Tofail, Kénitra, Morocco
abdeslam_elassyry@yahoo.fr
Ключевые слова: quinoxaline, 3-chloroquinoxaline, 3-methylquinoxaline, AMYR, interaction energies, conformations
Страницы: 43-49
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация
AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. The new version allows for the stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. AMYR model is used for the first time in a calculation of quinoxaline, 3-chloroquinoxaline, and 3-methylquinoxaline molecules interacting with some water molecules. Intermolecular interaction energies are obtained and the stable conformation is determined in each case. The change conformation was considered at α ≈ (CNC) angle when the solute molecules are surrounded by n water molecules (1 ≤ n ≤ 6).
|
