Ab initio treatment of the structures of square-planar Pt(PH/sub 3/)/sub 2/XY species (X, Y = H, Cl) using relativistic effective core potentials

Journal Article · Fri Jan 01 00:00:00 EST 1982 · Inorg. Chem.; (United States)

DOI:https://doi.org/10.1021/ic00131a004· OSTI ID:5807989

Noell, J O; Hay, P J

The structures and relative energies of Pt(PH/sub 3/)XY isomers are investigated with use of ab initio molecular orbital theory and effective potentials. In particular, the cis and trans isomers of the dihydride, dichloride, and hydrochloride are studied. In all cases, the trans isomer is the more stable. Available experimental information is in good agreement with calculated bond lengths, bond angles, and vibrational frequencies.

• Research Organization: Los Alamos National Lab., NM
• OSTI ID: 5807989
• Journal Information: Inorg. Chem.; (United States), Vol. 21:1
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
PLATINUM COMPLEXES
MOLECULAR STRUCTURE
ADDUCTS
BOND ANGLE
BOND LENGTHS
CHLORIDES
HYDRIDES
IONIC POTENTIAL
ISOMERS
LIGANDS
MOLECULAR ORBITAL METHOD
PHOSPHINES
STEREOCHEMISTRY
THEORETICAL DATA
CHLORINE COMPOUNDS
COMPLEXES
DATA
DIMENSIONS
HALIDES
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
INFORMATION
LENGTH
NUMERICAL DATA
PHOSPHORUS COMPOUNDS
TRANSITION ELEMENT COMPLEXES
400201* - Chemical & Physicochemical Properties