Correlation of /sup 35/Cl NQR frequencies with chlorine-atom p-orbital populations and charges in organic, silicoorganic, and inorganic chlorides (in Russian)
Journal Article
·
· Theor. Exp. Chem. (Engl. Transl.); (United States)
OSTI ID:6173658
SCF MOLCAO calculations in the CNDO/2 approximation (valency sp basis) are presented for organic, heteroorganic, and inorganic chlorine compounds in the XCl series. Satisfactory correlations are obtained between the calculated charges on the Cl atoms, the populations of the psigma orbitals, and the numbers of unbalanced electrons on the one hand with the observed /sup 35/Cl NQR frequencies for the corresponding compounds in the XX'X''CCl and XCl series. These indicate that the Townes-Daly approximation in NQR spectroscopy is completely applicable even in the quantitative evaluation of chlorine-atom electron-density distributions in molecules.
- Research Organization:
- Irkutsk Institute of Organic Chemistry, USSR
- OSTI ID:
- 6173658
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Vol. 22:1; Other Information: Translated from Teor. Eksp. Khim.; 22: No. 1, 26-31(Jan-Feb 1986)
- Country of Publication:
- United States
- Language:
- Russian
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
CHLORIDES
ATOMIC MODELS
NUCLEAR QUADRUPOLE RESONANCE
ORGANIC CHLORINE COMPOUNDS
SILICON COMPLEXES
CHARGE DISTRIBUTION
CHLORINE 35
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
FREQUENCY MEASUREMENT
HYBRIDIZATION
LCAO METHOD
MOLECULAR ORBITAL METHOD
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SPIN
WAVE FUNCTIONS
ANGULAR MOMENTUM
CHLORINE COMPOUNDS
CHLORINE ISOTOPES
COMPLEXES
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PARTICLE PROPERTIES
RESONANCE
SIMULATION
STABLE ISOTOPES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
CHLORIDES
ATOMIC MODELS
NUCLEAR QUADRUPOLE RESONANCE
ORGANIC CHLORINE COMPOUNDS
SILICON COMPLEXES
CHARGE DISTRIBUTION
CHLORINE 35
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
FREQUENCY MEASUREMENT
HYBRIDIZATION
LCAO METHOD
MOLECULAR ORBITAL METHOD
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SPIN
WAVE FUNCTIONS
ANGULAR MOMENTUM
CHLORINE COMPOUNDS
CHLORINE ISOTOPES
COMPLEXES
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PARTICLE PROPERTIES
RESONANCE
SIMULATION
STABLE ISOTOPES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory