Electronic effects on the stability of isomeric alkyl transition metal compounds

Organometallics

Volumn 20, Issue 23, 2001, Pages 4887-4895

  Harvey, Jeremy N ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARBANIONIC CHARACTER; DIMETHYLAMINO DITHICYANATO PALLADIUM COMPLEXES; ELECTRONIC EFFECTS; ISOMERIC ALKYL TRANSITION METAL COMPOUNDS; METAL CARBON BOND;

CARBON; CHEMICAL BONDS; COMPLEXATION; ELECTRONIC STRUCTURE; IONS; IRON COMPOUNDS; MOLECULAR STRUCTURE; OLEFINS; PALLADIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS; ZIRCONIUM COMPOUNDS;

ORGANOMETALLICS;

EID: 0035851938     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0105775     Document Type: Article

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71. This conclusion is slightly at variance with that in ref 15, in which results similar to ours are obtained using the BP86 functional for the same "small" and "large" versions of these palladium n-and isopropyl complexes. In that study, the difference in energy favoring the isopropyl isomer is found to be slightly larger in the large system than in the small one (2.65 vs 1.96 kcal/mol), and the authors attribute this to steric effects. In any case, the small energy changes involved are not relevant here.