Electronic structure of. pi. systems. II. Photoelectron spectra and occupied orbitals of some. pi. donors which are derivatives and analogs of bipyranylidene
Journal Article
·
· J. Gen. Chem. USSR (Engl. Transl.); (United States)
OSTI ID:5646790
Quantum-chemical calculations by a simple method (parametrization based on data from photoelectron spectroscopy) objectively reproduce the structure of the occupied ..pi.. molecular orbitals of ..pi.. donors of the bichalcogenapyranylidene and tetrachalcogenafulvalene series. The occupied ..pi.. molecular orbitals of the bichalcogenapyranylidenes have the same order as do the orbitals of the tetrachalcogenafulvalenes, but they have smaller contributions from the AO's of the heteroatoms: 3b/sub 1u/, 2b/sub 2g/, 1a/sub 1u/, 1b/sub 3g/, 2b/sub 1u/, 1b/sub 2g/, 1b/sub 1u/. The first ionization potentials of the bichalcogenapoyranylidenes are somewhat lower than those of the analogous tetrachalcogenafulvalenes, but the second ionization potentials are considerably higher. As the atomic number of the chalcogen is increased, the occupied molecular orbitals approach each other to an appreciable extent in the series of bichalcogenapyranylidenes. In tetraphenylbichalcogenapyranylidenes there are electronic levels which are delocalized over the entire molecule.
- Research Organization:
- D. I. Mendeleev Moscow Chemical-Engineering Institute, USSR
- OSTI ID:
- 5646790
- Journal Information:
- J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 57:3; ISSN JGCHA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electron-impact study of SOS using the R-matrix method
Electronic structure of. pi. systems. I. Parametrization based on data from photoelectron spectroscopy for quantum-chemical calculations of organic compounds of chalcogens by a simple method
Orbital analysis of metal-to-ligand charge transfer and oxidation in (NH{sub 3}){sub 5}RuL{sup 2+} complexes: Effective t{sub 2g} orbital ordering and the role of ligand {pi} and {pi}{sup *} orbitals
Journal Article
·
Sun Aug 15 00:00:00 EDT 2010
· Physical Review. A
·
OSTI ID:21448514
Electronic structure of. pi. systems. I. Parametrization based on data from photoelectron spectroscopy for quantum-chemical calculations of organic compounds of chalcogens by a simple method
Journal Article
·
Thu Aug 20 00:00:00 EDT 1987
· J. Gen. Chem. USSR (Engl. Transl.); (United States)
·
OSTI ID:5595932
Orbital analysis of metal-to-ligand charge transfer and oxidation in (NH{sub 3}){sub 5}RuL{sup 2+} complexes: Effective t{sub 2g} orbital ordering and the role of ligand {pi} and {pi}{sup *} orbitals
Journal Article
·
Wed Jan 24 23:00:00 EST 1996
· Journal of Physical Chemistry
·
OSTI ID:199363
Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CHALCOGENIDES
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HETEROCYCLIC COMPOUNDS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
ORGANOMETALLIC COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
PHYSICAL PROPERTIES
PYRANS
QUANTUM MECHANICS
SELENIUM COMPOUNDS
SPECTROSCOPY
SUPERCONDUCTIVITY
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CHALCOGENIDES
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HETEROCYCLIC COMPOUNDS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
ORGANOMETALLIC COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
PHYSICAL PROPERTIES
PYRANS
QUANTUM MECHANICS
SELENIUM COMPOUNDS
SPECTROSCOPY
SUPERCONDUCTIVITY