HAlCl4 in the gas phase is stronger than HTaF6

被引：20
作者：
Otto, AH
Steiger, T
Schrader, S
机构：
[1] Fed Inst Mat Res & Testing, D-12484 Berlin, Germany
[2] Univ Potsdam, Inst Solid State Phys, D-14469 Potsdam, Germany
来源：
CHEMICAL COMMUNICATIONS | 1998年 / 03期
关键词：
D O I：
10.1039/a707493j
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio MO calculations at the {MP2(fc)/6-311++G(d,p)//3-21G(*)+ZPVE[3-21G(*)]} and {MP2(fc)/D95++G(d,p)//3-21G(*)+ZPVE[3-21G(*)]} levels of sophistication and also an analogous DFT/DNP study reveal that HAlCl4 has a gas phase deprotonation energy of ca, 264 kcal mol(-1) (1 cal = 4.184 J) being lower than the value predicted for HTaF6 (269 kcal mol(-1)).
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页码：391 / 392
页数：2
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