QUANTITATIVE VALENCE BOND COMPUTATION OF A CURVE CROSSING DIAGRAM FOR A MODEL SN2 REACTION, H-+CH3H'-]HCH3+H'-

被引：41

作者：

SINI, G

SHAIK, SS

LEFOUR, JM

OHANESSIAN, G

HIBERTY, PC

机构：

[1] BEN GURION UNIV NEGEV,DEPT CHEM,IL-84105 BEERSHEBA,ISRAEL

[2] UNIV PARIS 11,CHIM THEOR LAB,F-91405 ORSAY,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1989年 / 93卷 / 15期

关键词：

D O I：

10.1021/j100352a007

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：5661 / 5665

页数：5

共 57 条

[41]

REED AE, 1987, CHEM PHYS LETT, V133, P533

[42] AN AB-INITIO LCGO-MO-SCF CALCULATION OF POTENTIAL ENERGY SURFACE FOR AN SN2-REACTION [J].

RITCHIE, CD ;

CHAPPELL, GA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (07) :1819-+

[43]

ROBB MA, 1989, NEW CONCEPTS UNDERST

[44] THEORETICAL-STUDY OF THE GROUND-STATE AND EXCITED-STATE REACTIVITY OF NA + FH - COMPARISON OF SCF-CI AND VB TREATMENTS [J].

SEVIN, A ;

HIBERTY, PC ;

LEFOUR, JM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (06) :1845-1852

[45]

SEVIN A, 1988, J AM CHEM SOC, V110, P353

[46] SN2 REACTIVITY OF CH3X DERIVATIVES - A VALENCE BOND APPROACH [J].

SHAIK, SS ;

PROSS, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2708-2719

[47] NUCLEOPHILICITY AND VERTICAL IONIZATION-POTENTIALS IN CATION ANION RECOMBINATIONS [J].

SHAIK, SS .

JOURNAL OF ORGANIC CHEMISTRY, 1987, 52 (08) :1563-1568

[48] WHEN DOES ELECTRONIC DELOCALIZATION BECOME A DRIVING FORCE OF CHEMICAL BONDING [J].

SHAIK, SS ;

HIBERTY, PC ;

OHANESSIAN, G ;

LEFOUR, JM .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (18) :5086-5094

[49]

SHAIK SS, 1984, NOUV J CHIM, V8, P411

[50] THE COLLAGE OF SN2 REACTIVITY PATTERNS - A STATE CORRELATION DIAGRAM MODEL [J].

SHAIK, SS .

PROGRESS IN PHYSICAL ORGANIC CHEMISTRY, 1985, 15 :197-337

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