DUAL ONE-CENTER FRONTIER-ORBITAL INTERACTIONS IN [2+2] CYCLOADDITIONS OF KETENES

被引：57

作者：

YAMABE, S

MINATO, T

OSAMURA, Y

机构：

[1] NARA UNIV,INST NAT SCI,NARA 631,JAPAN

[2] RIKKYO UNIV,FAC SCI,DEPT CHEM,TOSHIMA KU,TOKYO 171,JAPAN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 05期

关键词：

D O I：

10.1039/c39930000450

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dual one-centre frontier-orbital interactions are found to control the paths of cycloadditions of ketene to ethylene, methylenimine and formaldehyde by the analysis of the intrinsic reaction coordinates calculated with the MP2/6-31 G* basis set.

引用

页码：450 / 452

页数：3

共 17 条

[1] CONFIGURATION ANALYSIS IN LCAO MOLECULAR ORBITAL THEORY [J].

BABA, H ;

SUZUKI, S ;

TAKEMURA, T .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (05) :2078-&

[2] DO SUPRA ANTARA PATHS REALLY EXIST FOR 2 + 2 CYCLO-ADDITION REACTIONS - ANALYTICAL COMPUTATION OF THE MC-SCF HESSIANS FOR TRANSITION-STATES OF C2H4 WITH C2H4, SINGLET O-2 AND KETENE [J].

BERNARDI, F ;

BOTTONI, A ;

OLIVUCCI, M ;

ROBB, MA ;

SCHLEGEL, HB ;

TONACHINI, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5993-5995

[3] THEORETICAL-STUDY OF (2 + 2) CYCLO-ADDITIONS - KETENE WITH ETHYLENE [J].

BURKE, LA .

JOURNAL OF ORGANIC CHEMISTRY, 1985, 50 (17) :3149-3155

[4]

FLEMING I, 1976, FRONTIER ORBITALS OR, P143

[5]

FRISCH MJ, 1990, GAUSSIAN 90

[6] MOLECULAR-ORBITAL CALCULATIONS OF ELECTRONIC-STRUCTURE OF BORAZANE [J].

FUJIMOTO, H ;

KATO, S ;

YAMABE, S ;

FUKUI, K .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (02) :572-578

[7] AN MO-THEORETICAL INTERPRETATION OF NATURE OF CHEMICAL REACTIONS .I. PARTITIONING ANALYSIS OF INTERACTION ENERGY [J].

FUKUI, K ;

FUJIMOTO, H .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1968, 41 (09) :1989-+

[8] A FORMULATION OF REACTION COORDINATE [J].

FUKUI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&

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

GONZALEZ, C ;

SCHLEGEL, HB .

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

[10] REACTIONS OF KETENE [J].

HAGEMEYER, HJ .

INDUSTRIAL AND ENGINEERING CHEMISTRY, 1949, 41 (04) :765-770

← 1 2 →