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Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes

DSpace at IIT Bombay

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Title Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes
 
Creator LUO, Y
SELVAM, P
KOYAMA, M
KUBO, M
MIYAMOTO, A
 
Subject density-functional theory
chemical molecular-dynamics
trivalent lanthanide cations
ab-initio
correlation-energy
population analysis
quantum-mechanics
ligand
dft
binding
 
Description The use of lanthanide complexes as catalysts in organic synthesis is currently of intense interest. In particular, organolanthanide complexes are of rapidly growing importance, and hence the understanding of the binding behavior of f orbital as well as the ionic/covalent characteristics of lanthanocene-based complexes is of significance with respect to their reactivity and their role as catalyst in organic synthesis. The purpose of this review is to give a survey of recent progress in theoretical studies on organo-f-element complexes and to highlight successful applications of density functional and quantum chemical molecular dynamics methods.
 
Publisher CHEMICAL SOC JAPAN
 
Date 2011-10-13T23:55:22Z
2011-12-15T09:16:16Z
2011-10-13T23:55:22Z
2011-12-15T09:16:16Z
2004
 
Type Review
 
Identifier CHEMISTRY LETTERS,33(7)780-785
0366-7022
http://dx.doi.org/10.1246/cl.2004.780
http://dspace.library.iitb.ac.in/xmlui/handle/10054/13884
http://hdl.handle.net/100/3082
 
Language en