HAlCl4 in the gas phase is stronger than HTaF6

被引：19

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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收藏

页码：391 / 392

页数：2

相关论文

共 27 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[2]

*BIOS TECHN, 1996, DMOL 96 0 US GUID VE

[3] AB-INITIO BONDING AND STRUCTURES OF CHLOROFLUOROALUMINATE IONS AND THEIR SODIUM-SALTS [J].

BOCK, CW ;

TRACHTMAN, M ;

MAINS, GJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (02) :478-485

[4] THE CATALYTIC HALIDES .1. A STUDY OF THE CATALYST COUPLE, ALUMINUM CHLORIDE HYDROGEN CHLORIDE, AND THE QUESTION OF THE EXISTENCE OF HALCL4 [J].

BROWN, HC ;

PEARSALL, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1951, 73 (10) :4681-4683

[5] ISOLATION AND CHARACTERISATION OF STRONG PROTON ACIDS DERIVED FROM ALUMINIUM, IRON, GALLIUM, AND INDIUM TRICHLORIDES [J].

CLARK, RJH ;

CROCIANI, B ;

WASSERMA.A .

JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1970, (15) :2458-&

[6]

Dunning T. H., 1976, MODERN THEORETICAL C

[7] EVALUATION OF SUPERACID STRENGTH FROM THE PROTONATION OF BENZENE - COMPARISON OF HF-SBF5,HF-TAF5, AND HBR-ALBR3 SYSTEMS [J].

FARCASIU, D ;

FISK, SL ;

MELCHIOR, MT ;

ROSE, KD .

JOURNAL OF ORGANIC CHEMISTRY, 1982, 47 (03) :453-457

[8]

Hehre W. J., 1986, Ab initio molecular orbital theory

[9]

*HYP, 1996, HYP PUBL

[10] TRACKING THE LIMITS OF SUPERACIDITY [J].

JOST, R ;

SOMMER, J .

REVIEWS OF CHEMICAL INTERMEDIATES, 1988, 9 (02) :171-199