Quantum-chemical investigation of the protonation reaction mechanism of different molecules by 3,6-di-tert. butyl-2-oxyphenoxyl

被引：0
|
作者：
Masalimov, A. S. [1 ]
Yergaliyeva, E. M. [2 ]
Tur, A. A. [3 ]
Rakhimov, R. R. [4 ]
Prokofiev, A. I. [5 ]
机构：
[1] Ye A Buketov Karaganda State Univ, Phys & Analyt Chem Dept, Chem Sci, Karaganda, Kazakhstan
[2] Ye A Buketov Karaganda State Univ, Karaganda, Kazakhstan
[3] Ye A Buketov Karaganda State Univ, Phys & Analyt Chem, Karaganda, Kazakhstan
[4] Norfolk State Univ, Mat Invest Ctr, Dept Chem, Norfolk, VA 23504 USA
[5] Organoelement Cpds RAS, AN Nesmeyanov Inst, Gsr EPR Spect Lab, Chem Sci, Moscow, Russia
来源：
BULLETIN OF THE UNIVERSITY OF KARAGANDA-CHEMISTRY | 2013年 / 71期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Theoretical interpretation of the experimental data was carried out by methods of modern quantum chemistry, in particular with the application of ab-initio calculations of software package Gaussian-2009 (Pittsburgh, USA). The results of ab-initio calculations in unrestricted Hartree-Fock approximation are given with using the basis set 3-21G profiles of PES intermolecular proton transfer reaction from semiquinone radical I to triethylamine, and the reactions of salt products with hexametapol and water.
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页码：34 / 42
页数：9
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