COMPARISON OF SEMIEMPIRICAL AND ABINITIO TRANSITION-STATES

被引：67

作者：

SCHRODER, S ^{[1
]}

THIEL, W ^{[1
]}

机构：

[1] BERG UNIV GESAMTHSCH WUPPERTAL,THEORET CHEM,D-5600 WUPPERTAL 1,FED REP GER

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1985年 / 107卷 / 15期

关键词：

D O I：

10.1021/ja00301a010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4422 / 4430

页数：9

共 67 条

[1] FORMALDEHYDE - ELECTRONIC-STRUCTURE CALCULATIONS FOR THE S0 AND T1 STATES [J].

ADAMS, GF ;

BENT, GD ;

BARTLETT, RJ ;

PURVIS, GD .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (02) :834-842

[2] TRANSITION-STATE GEOMETRIES AND STEREOSELECTIVITY OF ALKYLIDENECARBENE ADDITION TO OLEFINS - AN EXPERIMENTAL AND THEORETICAL INVESTIGATION [J].

APELOIG, Y ;

KARNI, M ;

STANG, PJ ;

FOX, DP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (14) :4781-4792

[3] MECHANISM OF CO2 ELIMINATION FROM IONIZED METHYL HALOACETATES IN THE GAS-PHASE - FORMATION OF CH3XCH2+. AND CH3XCHX+. (X=CL,BR) HALONIUM RADICAL IONS [J].

APELOIG, Y ;

CIOMMER, B ;

FRENKING, G ;

KARNI, M ;

MANDELBAUM, A ;

SCHWARZ, H ;

WEISZ, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (08) :2186-2193

[4] TRANSITION-STATE STRUCTURE AND ISOTOPE EFFECTS IN UNIMOLECULAR HYDROGEN ELIMINATION FROM CARBOCATIONS [J].

BARONE, V ;

BIANCHI, N ;

LELJ, F .

CHEMICAL PHYSICS LETTERS, 1983, 98 (05) :463-466

[5] AN MC-SCF STUDY OF [1,3] AND [1,2] SIGMATROPIC SHIFTS IN PROPENE [J].

BERNARDI, F ;

ROBB, MA ;

SCHLEGEL, HB ;

TONACHINI, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (05) :1198-1202

[6] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293

[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[8] RADICAL IONS .55. THE ONE-ELECTRON OXIDATION OF TETRAHEDRANE TO CYCLOBUTADIENE RADICAL CATION [J].

BOCK, H ;

ROTH, B ;

MAIER, G .

CHEMISCHE BERICHTE-RECUEIL, 1984, 117 (01) :172-186

[9] ON THE EXISTENCE OF STABLE STRUCTURAL ISOMERS OF KETENE - A THEORETICAL-STUDY OF THE C2H2O POTENTIAL-ENERGY SURFACE [J].

BOUMA, WJ ;

NOBES, RH ;

RADOM, L ;

WOODWARD, CE .

JOURNAL OF ORGANIC CHEMISTRY, 1982, 47 (10) :1869-1875

[10] CONROTATORY AND DISROTATORY STATIONARY-POINTS FOR THE ELECTROCYCLIC ISOMERIZATION OF CYCLOBUTENE TO CIS-BUTADIENE [J].

BREULET, J ;

SCHAEFER, HF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (05) :1221-1226

← 1 2 3 4 5 6 7 →