AB-INITIO STUDY OF PROTON-TRANSFER BETWEEN METHANE AND THE AMIDE ANION IN THE GAS-PHASE

被引：0

作者：

JURSIC, BS

ZDRAVKOVSKI, Z

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来源：

JOURNAL OF CHEMICAL RESEARCH-S | 1995年 / 05期

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暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Five stationary points on the potential-energy surface for proton transfer from methane to amide anion were located and studied with ab initio methods at the second Moller-Plesset perturbation theory with energy evaluation at the QCISD(T) correlation interaction and 6-311 + G** basis set.

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页码：202 / 203

页数：2

相关论文

共 12 条

[1]

Bell R. P., 1973, PROTON CHEM

[2] THEORETICAL-ANALYSIS OF PROTON TRANSFERS IN SYMMETRIC AND ASYMMETRIC SYSTEMS [J].

CAO, HZ ;

ALLAVENA, M ;

TAPIA, O ;

EVLETH, EM .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (09) :1581-1592

[3]

Frisch M. J, 1992, GAUSSIAN 92

[4] AN IMPROVED ALGORITHM FOR REACTION-PATH FOLLOWING [J].

GONZALEZ, C ;

SCHLEGEL, HB .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (04) :2154-2161

[5] THEORETICAL-STUDIES OF PROTON TRANSFERS .1. THE POTENTIAL-ENERGY SURFACES OF THE IDENTITY REACTIONS OF THE 1ST-ROW AND 2ND-ROW NONMETAL HYDRIDES WITH THEIR CONJUGATE BASES [J].

GRONERT, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (22) :10258-10266

[6]

LIAS SG, 1988, J PHSY CHEM REF D S1, V17

[7] Note on an approximation treatment for many-electron systems [J].

Moller, C ;

Plesset, MS .

PHYSICAL REVIEW, 1934, 46 (07) :0618-0622

[8]

POPLE JA, 1993, ISR J CHEM, V33, P345

[9] CHARGE DEVELOPMENT AT THE TRANSITION-STATE - A 2ND-ORDER MOLLER-PLESSET PERTURBATION STUDY OF GAS-PHASE SN2 REACTIONS [J].

SHI, Z ;

BOYD, RJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (04) :1072-1076

[10]

Stowell J. C., 1979, CARBANIONS ORGANIC S