Agostic or not? Detailed Density Functional Theory studies of the compounds [LRh(CO)Cl], [LRh(COD)Cl] and [LRhCl] (L = cyclic (alkyl)(amino)carbene, COD = cyclooctadiene)

Dalton Transactions

Volumn 40, Issue 1, 2011, Pages 136-141

  Saßmannshausen, Jörg ^a,b  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AGOSTIC BONDING; AGOSTIC INTERACTIONS; ANTIBONDING ORBITAL; CARBENES; CLOSE PROXIMITY; CO LIGANDS; CYCLOHEXYL; H-BONDS; METAL CENTRES; NBO ANALYSIS; WEAK INTERACTIONS;

ALKYLATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; LIGANDS; ORGANIC COMPOUNDS; RHODIUM; RHODIUM COMPOUNDS;

CHLORINE COMPOUNDS;

EID: 78650133511     PISSN: 14779226     EISSN: 14779234     Source Type: Journal    
DOI: 10.1039/c0dt01116a     Document Type: Conference Paper

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36. -1 is somewhat arbitrary. However, at the B3LYP/dzvp level of theory, this value is at the same magnitude as the Cl-H interaction. We thus believe it to be a sensible choice.