Donor-acceptor properties of bidentate phosphines. DFT study of nickel carbonyls and molecular dihydrogen complexes

Organometallics

Volumn 31, Issue 11, 2012, Pages 4122-4132

  Flener Lovitt, Charity ^a   Frenking, Gernot ^b   Girolami, Gregory S ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES; BACK-DONATION; BIDENTATE PHOSPHINES; C-O STRETCH; CARBON ATOMS; CARBONYL COMPLEXES; DENSITY FUNCTIONAL THEORIES (DFT); DFT STUDY; DIHYDRIDES; DIHYDROGEN; DONOR-ACCEPTOR PROPERTIES; ELECTRON-DONATING; ELECTRON-DONATING SUBSTITUENTS; ELECTRON-WITHDRAWING SUBSTITUENTS; ELECTRONIC PARAMETERS; EMPIRICAL EXPRESSION; ENERGY DECOMPOSITION ANALYSIS; GLOBAL MINIMA; HYDRIDE COMPLEXES; INFLECTION POINTS; LOCAL MINIMUMS; METAL-LIGAND BONDING; MOLECULAR DIHYDROGEN; MOLECULAR ORBITAL DIAGRAMS; NATURAL BOND ORDERS; NICKEL CARBONYL; NICKEL COMPLEX; ORBITAL COMPONENTS; PHOSPHINE LIGANDS; UNIDENTATE;

COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRONS; METALS; MOLECULAR ORBITALS; NICKEL;

PHOSPHORUS COMPOUNDS;

EID: 84862152711     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om200456j     Document Type: Article

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