Quantum-chemical treatment of recyclization reactions. 9. Photoisomerization of five-membered heterocycles

Journal Article · Fri Aug 01 04:00:00 EDT 1986 · Chem. Heterocycl. Compd. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00519930· OSTI ID:6335305

Vysotskii, Yu B; Sivyakova, L N

The photoisomerization of a number of five-membered heterocycles has been considered in the framework of the coupled variant of perturbation theory for a one-electron transition density matrix in the ..pi..-electronic approximation of the MO-LCAO-SCF method.

• Research Organization: Institute of Physical Organic Chemistry and Carbon Chemistry, Donetsk, USSR
• OSTI ID: 6335305
• Journal Information: Chem. Heterocycl. Compd. (Engl. Transl.); (United States), Journal Name: Chem. Heterocycl. Compd. (Engl. Transl.); (United States) Vol. 22:2; ISSN CHCCA
• 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
ACTIVATION ENERGY
AZOLES
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
DEHYDROCYCLIZATION
DENSITY MATRIX
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FURANS
GROUND STATES
HETEROCYCLIC COMPOUNDS
IMIDAZOLES
ISOMERIZATION
LCAO METHOD
MATRICES
MATRIX ELEMENTS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXAZOLES
PERTURBATION THEORY
PHOTOCHEMICAL REACTIONS
PYRAZOLES
PYRROLES
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
THIAZOLES
THIOPHENE