نوع مقاله : مقاله پژوهشی
نویسندگان
1 استادیار گروه شیمی، دانشگاه پیام نور، صندوق پستی 3697-19395 تهران، ایران
2 دانشیارگروه شیمی، دانشگاه پیام نور، صندوق پستی 3697-19395 تهران، ایران
3 دانشیار شیمی، گروه مهندسی شیمی، دانشگاه صنعتی سیرجان، سیرجان، ایران
چکیده
چکیده تصویری
کلیدواژهها
عنوان مقاله [English]
نویسندگان [English]
In this study, the reaction mechanism between dimethyl acetylene, dicarboxylate and triphenylphosphine in the presence of 1-aminoanthraquinone as NH-acid was examined theoretically using the method B3lyp / 6-311++G(d, p):HF/6-31G. According to the theoretical results, a logical mechanism for the reaction was proposed and the most desirable reaction path for the product was predicted. In the present work, the reaction between a kinetic study, including determining the preferred kinetic path, investigation of intermediate structures and transition states in the reaction path, determination of the kinetic and thermodynamic stability of products, recognition of rate-determining step, calculation of the reaction rate, and finally, identifying and confirming the reaction mechanism are the issues that have been first explored for this reaction. To check the effect of solvent on the potential energy surfaces, condensed phase calculations in dichloroethane were carried out with the polarizable continuum model (PCM). Finally, in order to better understand molecular interactions, the natural graft orbital method (NBO) was used.
کلیدواژهها [English]
[4] 4. A. Ramazani, N. Shajari, A .Tofangchi Mahyari, M Khoobi, Y. Ahmadi, A. Souldozi, Phosphorus Sulfur Silicon Relat. Elem. 185, 2496 (2010).