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), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 22:1; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- Russian
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
ATOMIC MODELS
CHARGE DISTRIBUTION
CHLORIDES
CHLORINE 35
CHLORINE COMPOUNDS
CHLORINE ISOTOPES
COMPLEXES
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
FREQUENCY MEASUREMENT
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HYBRIDIZATION
ISOTOPES
LCAO METHOD
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
NUCLEAR QUADRUPOLE RESONANCE
NUCLEI
ODD-EVEN NUCLEI
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PARTICLE PROPERTIES
QUANTUM MECHANICS
RESONANCE
SELF-CONSISTENT FIELD
SILICON COMPLEXES
SIMULATION
SPIN
STABLE ISOTOPES
WAVE FUNCTIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
ATOMIC MODELS
CHARGE DISTRIBUTION
CHLORIDES
CHLORINE 35
CHLORINE COMPOUNDS
CHLORINE ISOTOPES
COMPLEXES
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
ELECTRIC FIELDS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
FREQUENCY MEASUREMENT
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HYBRIDIZATION
ISOTOPES
LCAO METHOD
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
NUCLEAR QUADRUPOLE RESONANCE
NUCLEI
ODD-EVEN NUCLEI
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PARTICLE PROPERTIES
QUANTUM MECHANICS
RESONANCE
SELF-CONSISTENT FIELD
SILICON COMPLEXES
SIMULATION
SPIN
STABLE ISOTOPES
WAVE FUNCTIONS