Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 233-242

  Senn, H M ^a   Deubel, D V ^b   Blochl P E ^c   Togni, A ^a   Frenking, G ^b  

^a ETH ZURICH   (Switzerland)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

^c IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Ab initio molecular dynamics calculations; Density functional calculations; Homogeneous catalysis; Phosphanes; Transition states

Indexed keywords

PHOSPHATE;

BINDING AFFINITY; CATALYSIS; CHEMICAL BINDING; CONFERENCE PAPER; ENERGY; MOLECULAR DYNAMICS; PROTON TRANSPORT; STRUCTURE ACTIVITY RELATION;

EID: 0034647990     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00415-2     Document Type: Conference Paper

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