N-酰基亚胺酯中质子转移反应辅助甲基转移的理论研究
Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.
作者信息
Larabi Rezika, Abtouche Soraya, Brahimi Meziane
机构信息
Laboratoire de Physico Chimie Théorique et de Chimie Informatique, Faculté de Chimie, USTHB, BP N 32 Al-Alia, Alger, Algeria.
出版信息
J Mol Model. 2014 Jun;20(6):2302. doi: 10.1007/s00894-014-2302-9. Epub 2014 May 31.
The single methyl group transfer (MGT), double MGT and single MGT assisted by proton transfer (PT) that occurs in small biological systems N-methoxy methylene formamide and N-hydroxy methylen formamide (NMMF-NHMF) have been investigated completely in the present study using density functional theory (DFT) and Möller-Plesset perturbation (MP2) methods with a 6-31G(d) basis set. The barrier height for MGT assisted by PT is significantly lower than those of the single and double MGT. Polar solvents decrease the energy barriers.
在本研究中，使用密度泛函理论（DFT）和Möller-Plesset微扰（MP2）方法，在6-31G(d)基组下，对发生在小型生物系统N-甲氧基亚甲基甲酰胺和N-羟基亚甲基甲酰胺（NMMF-NHMF）中的单甲基转移（MGT）、双MGT以及质子转移（PT）辅助的单MGT进行了全面研究。PT辅助的MGT的势垒高度明显低于单MGT和双MGT的势垒高度。极性溶剂会降低能垒。
Zotero 插件