کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417588 | 1506932 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on isomerization of Et2AlCN to Et2AlNC and cyanation of aldimine
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The chemical fixation of diethylaluminum cyanide (Et2AlCN) reacting with N-benzylideneaniline to produce 2-phenyl-2-(phenylamino)acetonitrile has been investigated by using DFT/B3LYP methods. The solvent effect is assessed using the continuum solvent model based on the SCRF/PCM method at the PCM/B3LYP/6-31Gâ level. Our results reveal that based on isomerization of Et2AlCN to Et2AlNC and their ambidextrous CN groups which will result in C-attack or N-attack to imine center carbon, there are four possible reaction paths to be found. The analysis of activation barriers shows the carbon atom in Et2AlNC firstly attacking the imine C atom in N-benzylideneaniline to afford the five-membered-ring transition state 4â²a is favorable in the gas phase and in solvent toluene. The changing geometries and Wiberg bond indices with NBO analysis indicate the reaction process and the overall reaction is exothermic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 869, Issues 1â3, 30 November 2008, Pages 83-88
Journal: Journal of Molecular Structure: THEOCHEM - Volume 869, Issues 1â3, 30 November 2008, Pages 83-88
نویسندگان
Shiyuan Zheng, Jinyue Wang, Yan Xiong,