Electronic structure and mass spectra of substituted hexahydro-1,3,5-triazine-2-thiones

Journal Article · Thu Jan 01 04:00:00 EST 1987 · Chem. Heterocycl. Compd. (Engl. Transl.); (United States)

OSTI ID:6294474

Zakharova, O S; Moskovkin, A S; Kravchenko, V V; Petrov, K I

The electron density in the molecules of substituted hexahydro-1,3,5-triazine-2-thiones was calculated by the LCAO-MO SCF method in the MINDO/3 approximation. The mass spectra of substituted 5-methylhexahydro-1,3,5-triazine-2-thiones were studied, and a fragmentation scheme for the compounds is proposed.

• Research Organization: M. V. Lomonosov Moscow Institute of Fine Chemical Technology, USSR
• OSTI ID: 6294474
• Journal Information: Chem. Heterocycl. Compd. (Engl. Transl.); (United States), Journal Name: Chem. Heterocycl. Compd. (Engl. Transl.); (United States) Vol. 22:7; ISSN CHCCA
• Country of Publication: United States
• Language: Russian

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
AZINES
BEAMS
BINDING ENERGY
BOND LENGTHS
CHARGE DISTRIBUTION
COLLISIONS
COMPUTERIZED SIMULATION
DIMENSIONS
DISSOCIATION
DISSOCIATION ENERGY
ELECTRON BEAMS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
ENERGY
ENTHALPY
FORMATION HEAT
HETEROCYCLIC COMPOUNDS
IONIZATION
LCAO METHOD
LENGTH
LEPTON BEAMS
MASS SPECTRA
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULE COLLISIONS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PARTICLE BEAMS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
REACTION HEAT
SELF-CONSISTENT FIELD
SIMULATION
SPECTRA
THERMODYNAMIC PROPERTIES
TRIAZINES