期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2014
卷号：5
期号：5
页码：1434-1441
出版社：University of Mohammed Premier Oujda
摘要：Program AMYR, originally written by S. Fraga (University o f Alberta, Canada), allows for the calculation of mo lecular associations using a pair-wise atom-ato m potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility o f carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy profile of the calculations. In this paper, AMYR model is used for the first time in calculation of five quinoxalinones [quinoxalin-2(1H)-one (C 8 H 6 N 2 O), 6-chloroquinoxalin-2(1H)-one (C 8 H 5 N 2 OCl), 6-bromoquinoxalin-2(1H)-one (C 8 H 5 N 2 OBr), 6-méthylquinoxalin- 2(1H)-one (C 9 H 8 N 2 O) and 6-nitroquinoxalin-2(1H)-one (C 8 H 5 N 3 O 3 )] molecules interacting with water molecules. Intermolecular interaction energies have been obtained and the stable conformation was determined in each case. Changes o f conformation were considered for the C–N–C angle α when the solute molecules were surrounded by n water molecules.
关键词：quinoxalino ne derivatives; water molecules; AMYR model; Interaction energy; Conformations.
