کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395153 | 1505657 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes](/preview/png/5395153.png)
چکیده انگلیسی
The hydroboration of propene with aliphatic, cyclic and aromatic derivatives of oxygen-, sulphur-, and nitrogen-based hydroborating agents has been studied using the ground state density functional theory (DFT) with B3LYP/6-31+G(d). Ï-complexes and transition states involved in the potential energy surface of the hydroboration reaction were investigated. Thermodynamic data including the activation energies, activation enthalpies, Gibbs free energy of activation and the entropy of activation are all determined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 968, Issues 1â3, 15 August 2011, Pages 26-30
Journal: Computational and Theoretical Chemistry - Volume 968, Issues 1â3, 15 August 2011, Pages 26-30
نویسندگان
Siphamandla W. Hadebe, Hendrik G. Kruger, Ross S. Robinson,