过渡金属络合物成键本质分析的常用方法.pdfVIP

http:PPwww. 2007 9 # 671 # 陈 玉 袁春华 ( ( ) 102249) , , ,, ( NBO) (CDA) (AIM) ETS EDA , - Methods of Analyzingthe Nature of Chemical Bonding in Transition Metal Complexes Chen Yu, Yuan Chunhua (State ey Laboratory ofHeavy Oil Processing, College of Chemistry and Chemical Engineering, China University of Petroleum, Beijing 102249) Abstract Some of the most popular theoreticalmethods used in analyzing the nature of chemical bonding in transition metal complexes, such as Natural Bond Orbital ( NBO) , Charge Decomposition Analysis ( CDA) , Atoms in Molecules (AIM) and Energy Decomposition Analysis (ETSP EDA) , are briefly reviewed. It is shown by examples of iron carbonyl complexes that these different partitioning schemes were successfully applied for analyzing the bonding situation in the transition metal complexes under accurate quantum chemical calculations, and the progress has been made toward an understanding of the bonding interaction, especially for donor-acceptor complexes. Key words Nature of bonding, Analysis methods, Donor-acceptor bond, Transition metal complexes, Partitioning scheme ( ) ,, [ 1] ,( ) , [2] [3] (DFT) (ECP) , DFT ,;ECP, ,, DFT ECP , , ( ) , ( 2006-10-28, 2007-04-16 # 672 # 2007 9 http:PP , , , ,