Theoretical estimation of acid strength of fluorine hydrogen-boron fluoride complexes

被引：0
|
作者：
Babkin, VA
Sangalov, YA
Minsker, KS
Ponomarev, OA
Fedunov, RG
Malyshev, AG
Zaikov, GE
Belousov, AS
机构：
[1] NM Emanuel Inst Biochem Phys, Moscow 117334, Russia
[2] Bushkirian State Univ, Ufa 450074, Russia
来源：
OXIDATION COMMUNICATIONS | 2000年 / 23卷 / 03期
关键词：
acid strength; H-acids; fluorine hydrogen-boron fluoride complexes; MNDO method;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The calculation of complexes RnBF3-nHF (R = CH3 and C2H5) has been carried out by the quantum-chemical semi-empirical MNDO method in Dewar and Teel parametrization. The geometrical and electronic structure of these complexes was obtained. On an example of simple H-acids their acid strength (pK(a) from -17.9 to -14.9) has been estimated.
引用
收藏
页码：363 / 366
页数：4
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