Quantum-chemical calculation of energies and spectral characteristics of conformers in derivatives of phenylphosphine

Journal Article · Sat Oct 10 04:00:00 EDT 1987 · J. Gen. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:5129318

Chuvashev, D D; Ratovskii, G V; Zakzhevskii, V G

The phenylphosphines PhPX/sub 2/ calculated by the MNDO method are characterized by two potential minima corresponding to the bisector and gonal conformations. For X = Cl, F, and C=N the bisector conformer predominates considerably, but for X = H and CH/sub 3/ the populations of the conformers are approximately the same. The characteristics of the electron transitions of the conformers found, determined by the CNDO/S method, differ substantially, which makes it possible to analyze the conformational compositions of arylphosphines by means of UV spectroscopy. In excited ..pi pi..* states the gonal conformation is characterized by a substantial donor effect of the PX/sub 2/ group, whereas the bisector conformation gives a certain acceptor effect.

• Research Organization: A. A. Zhdanov Irkut-sk State Univ. (USSR)
• OSTI ID: 5129318
• Journal Information: J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 57:4; ISSN JGCHA
• 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
ATOMIC MODELS
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
ISOMERIZATION
ISOMERS
MATHEMATICAL MODELS
MECHANICS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OSCILLATOR STRENGTHS
PHOSPHINES
PHOSPHORUS COMPOUNDS
QUANTUM MECHANICS
SPECTRA
ULTRAVIOLET SPECTRA