Absorption spectra and electronic structure of 3-amino-2-cyclohexen-1-thiones and their prototropic forms

Journal Article · Wed Jul 01 04:00:00 EDT 1987 · Dokl. Phys. Chem. (Engl. Transl.); (United States)

OSTI ID:5277424

Protasova, L E; Chuvashev, D D; Voronkov, M G

The authors investigate the electronic structure of the title compound and its prototropic properties by means of electron absorption spectroscopy. In order to interpret the spectral results they also carry out quantum mechanical calculations of the energies and probabilities of the lowest-lying singlet-singlet transitions for the most probable tautomeric forms of the ketone. Calculations were carried out using CNDO/S. The program considered the interactions of 49 singly excited configurations.

• Research Organization: Irkutskii Institute of Organic Chemistry (USSR)
• OSTI ID: 5277424
• Journal Information: Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 292:1/3; ISSN DKPCA
• 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
ABSORPTION SPECTRA
ALKENES
ATOMIC MODELS
C CODES
CHEMICAL REACTIONS
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CYCLOALKENES
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY-LEVEL TRANSITIONS
FREQUENCY DEPENDENCE
HYDROCARBONS
ISOMERIZATION
ISOMERS
KETONES
LINE WIDTHS
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC SOLVENTS
ORGANIC SULFUR COMPOUNDS
QUANTUM MECHANICS
SIMULATION
SOLVENTS
SPECTRA
SPECTROPHOTOMETRY