Quantum-chemical evaluation of the lability of. pi. -electronic systems in N-benzoyl derivatives of phosphorus and sulfur imines
Journal Article
·
· Theor. Exp. Chem. (Engl. Transl.); (United States)
OSTI ID:6011148
The charges on atoms, the bond indices, their components, and the energies of the highest occupied ..pi.. orbitals of four N-benzoyl derivatives of phosphorus and sulfur imines have been calculated by the CNDO/2 method in an spd basis. According to the results obtained, the ..pi.. system of a bridging sulfur-nitrogen group is more labile than a phosphorus-nitrogen group, in agreement with the experimental evaluations of the transmission of the electronic effects of substituents in these systems. An interpretation of this lability has been given.
- Research Organization:
- Institute of Organic Chemistry, Kiev, USSR
- OSTI ID:
- 6011148
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:4; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- English
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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
ACYLATION
ATOMIC MODELS
BENZOYLATION
BINDING ENERGY
CHARGE DISTRIBUTION
CHEMICAL BONDS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
ELECTRIC CHARGES
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
IMINES
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
ORGANIC SULFUR COMPOUNDS
POINT CHARGE
QUANTUM MECHANICS
SIMULATION
VALENCE
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACYLATION
ATOMIC MODELS
BENZOYLATION
BINDING ENERGY
CHARGE DISTRIBUTION
CHEMICAL BONDS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
ELECTRIC CHARGES
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
IMINES
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
ORGANIC SULFUR COMPOUNDS
POINT CHARGE
QUANTUM MECHANICS
SIMULATION
VALENCE