MNDO study of the electronic structure of 3-amino-2-cyclohexene-1-thione and its prototropic forms
Physicochemical data and the reactivity of 3-amino-2-cyclohexene-1-thione indicate that irrespective of the character of the substituent on the nitrogen site and the nature of the solvent this compound exists in the enaminothione form. The authors performed the calculation of the thione structure, the possible tautomers, and their anion forms with total geometry optimization. The calculations were performed by means of MNDO (modified neglect of differential overlap), which was parametrized to produce such properties of organic molecules as the heat of formation, ionization potential, dipole moments, bond lengths, and valence and torsion angles. To study the applicability of this method to calculations of thiocarbonyl compounds they compared the parameters obtained by means of MNDO with the experimental data and the results of nonempirical calculations of the following molecules: H/sub 2/CS, CH/sub 3/CHS, OHCHS, NH/sub 2/CHS (6), and trans-CH/sub 2/CHCHS.
- OSTI ID:
- 6961501
- Journal Information:
- Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 289:1-3; ISSN DKPCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACTIVATION ENERGY
ALKENES
AMINES
ATOMIC MODELS
BOND ANGLE
BOND LENGTHS
CHEMICAL REACTIONS
CYCLOALKENES
DIMENSIONS
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ENERGY
ENTHALPY
FORMATION HEAT
HYDROCARBONS
IONIZATION POTENTIAL
ISOMERIZATION
ISOMERS
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULES
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
POLYATOMIC MOLECULES
QUANTUM MECHANICS
REACTION HEAT
THERMODYNAMIC PROPERTIES
VALENCE