Ab initio studies of transition-metal dihydrogen chemistry

Conference · Fri Jan 01 04:00:00 EST 1988

DOI:https://doi.org/10.1021/bk-1989-0394.ch007· OSTI ID:7127192

Kober, E M; Hay, P J

Examples of transition metal complexes containing dihydrogen ligands are investigated using ab initio electronic structure calculations employing effective core potentials. Calculated geometrical structures and relative energies of various forms of WL/sub 5/(H/sub 2/) complexes (L = CO, PR/sub 3/) are reported, and the influence of the ligand on the relative stabilities of the dihydrogen and dihydride forms is studied. The possible intramolecular mechanisms for H/D scrambling are investigated in another d/sup 6/ complex, Cr(CO)/sub 4/(H/sub 2/)/sub 2/, where various polyhydride intermediates are possible. 8 refs., 6 figs., 1 tab.

• Research Organization: Los Alamos National Lab., NM (USA)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 7127192
• Report Number(s): LA-UR-88-1791; CONF-8806182-1; ON: DE88014467
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
CHROMIUM COMPLEXES
COMPLEXES
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
DIMENSIONS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
FERMIONS
HYDRIDES
HYDROGEN COMPLEXES
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
ISOTOPES
KINETICS
LENGTH
LEPTONS
LIGANDS
LIGHT NUCLEI
NUCLEI
ODD-ODD NUCLEI
REACTION KINETICS
STABLE ISOTOPES
TRANSITION ELEMENT COMPLEXES
TUNGSTEN COMPLEXES
YIELDS