A density functional theory study of η2 acyl bonding in Fe and Mn carbonyl complexes

Journal of Physical Chemistry A

Volumn 106, Issue 48, 2002, Pages 11782-11790

  Wang, Xianghuai ^a   Weitz, Eric ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACYL BONDING; ALKYL ISOMERS; DENSITY FUNCTIONAL THEORY; ENERGY ORDERING; JAGUAR QUANTUM CHEMISTRY PROGRAM; MOLECULAR ORBITALS;

COMPUTER SIMULATION; ENTHALPY; FREE ENERGY; IRON COMPOUNDS; ISOMERS; MANGANESE COMPOUNDS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CHEMICAL BONDS;

EID: 0037028158     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0214099     Document Type: Article

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