Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

2011 ◽  
Vol 8 (1) ◽  
pp. 80-90 ◽  
Author(s):  
Xuefei Xu ◽  
Donald G. Truhlar
Keyword(s):  
Transition Metals ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Effective Core Potentials

scholarly journals Density functional calculations on first‐row transition metals

1994 ◽  
Vol 101 (9) ◽  
pp. 7729-7737 ◽  
Author(s):  
Thomas V. Russo ◽  
Richard L. Martin ◽  
P. Jeffrey Hay
Keyword(s):  
Transition Metals ◽  
Density Functional Calculations ◽  
Density Functional

A New Pathway for Activation of C - C and C - H Bonds by Transition Metals in the Gas Phase

2005 ◽  
Vol 58 (2) ◽  
pp. 82 ◽  
Author(s):  
Dongju Zhang ◽  
Ruoxi Wang ◽  
Rongxiu Zhu
Keyword(s):  
Transition Metals ◽  
Gas Phase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Activation ◽  
Level Density ◽  
Elimination Mechanism ◽  
Activation Of Hydrocarbons ◽  
High Level ◽  
H2 Elimination

C–H and C–C bond activation of hydrocarbons at metal centres are of fundamental importance in biochemistry, organometallic chemistry, and catalysis. The present work aims to search for novel mechanisms for activation of C–C and C–H bonds by transition metals in the gas phase. Using high-level density functional calculations, we systemically studied the reactions of Ti+, V+, and Fe+ with ethane, and proposed new pathways of C–C and C–H bond activation—concerted activation of C–C and C–H bonds, and 1,2-H2 elimination. These two pathways clearly differ from the general addition–elimination mechanism.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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