THEORETICAL-STUDY ON THE ELECTRONIC AND MOLECULAR-STRUCTURES OF (C5H5)M(L) (M = RH, IR, L = CO, PH3) AND M(CO)4 (M = RU, OS) AND THEIR ABILITY TO ACTIVATE THE C-H BOND IN METHANE

被引:183
作者
ZIEGLER, T [1 ]
TSCHINKE, V [1 ]
FAN, LY [1 ]
BECKE, AD [1 ]
机构
[1] QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA
关键词
D O I
10.1021/ja00208a007
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:9177 / 9185
页数:9
相关论文
共 59 条
[1]  
Albright T.A., 1985, ORBITAL INTERACTIONS
[2]  
BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[3]  
BAERENDS EJ, 1973, CHEM PHYS, V2, P71
[4]  
BAERENDS EJ, 1984, LOCAL DENSITY APPROX
[5]   MAGNETIC CIRCULAR-DICHROISM EVIDENCE FOR PARAMAGNETISM OF TETRACARBONYLIRON(0) - LOW-TEMPERATURE MATRIX STUDIES [J].
BARTON, TJ ;
GRINTER, R ;
THOMSON, J ;
DAVIES, B ;
POLIAKOFF, M .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1977, (23) :841-842
[7]   A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553
[8]   DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529
[9]   A STRUCTURAL, KINETIC, AND THERMODYNAMIC STUDY OF THE REVERSIBLE THERMAL C-H ACTIVATION REDUCTIVE ELIMINATION OF ALKANES AT IRIDIUM [J].
BUCHANAN, JM ;
STRYKER, JM ;
BERGMAN, RG .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (07) :1537-1550
[10]   NEW METHOD FOR DETERMINATION OF GEOMETRIES OF BINARY TRANSITION-METAL COMPLEXES [J].
BURDETT, JK .
INORGANIC CHEMISTRY, 1975, 14 (02) :375-382