Conformational analysis of diphenylphosphine and triphenylphosphine

Journal Article · Mon Sep 01 00:00:00 EDT 1986 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00751723· OSTI ID:6424299

Pankratov, A N; Sheenson, V A; Mushtakova, S P; Gribov, L A

Equilibrium conformations of the molecules of diphenylphosphine and triphenylphosphine have been calculated by the method of atom-atom potential functions. Maps have been plotted for the dependence of the conformation energy on the angles of internal rotation around the C-P bonds. The molecular geometry found for diphenylphosphine has been optimized by the CNDO/2, INDO, and MINDO/3 methods.

• Research Organization: N.G. Chernyshevskii Saratov State Univ., USSR
• OSTI ID: 6424299
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:2; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ANGULAR MOMENTUM
AROMATICS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFORMATIONAL CHANGES
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ENERGY
EQUILIBRIUM
MAPPING
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR STRUCTURE
OPTIMIZATION
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PARTICLE PROPERTIES
PHOSPHINES
PHOSPHORUS COMPOUNDS
POTENTIALS
QUANTUM MECHANICS
SIMULATION
SPIN
V CODES
VALENCE