Dependence of the electronic effects of substituents in. pi. systems on the character of the. pi. -molecular orbitals. VIII. The parametrization of simple molecular-orbital calculations of the effect of substituents on the energies of the. pi. levels in aromatic molecules
Journal Article
·
· J. Org. Chem. USSR (Engl. Transl.); (United States)
OSTI ID:6036292
For the case of calculations on the vertical ionization potentials of di- and poly-substituted benzenes, monosubstituted pyridines, naphthalenes, and anthracenes it was shown that the approximation based on the linear combination of the occupied orbitals of the parent molecules and substituents makes it possible to estimate fairly well the change in the energies of the two highest occupied ..pi.. levels of the aromatic molecules under the influence of the substituents by means of the parameters determined from the ionization potentials of monosubstituted benzenes (I/sub calc/ = 0.97 x I/sub expt/ + 0.32; n = 191, r = 0.992, s = 0.11).
- Research Organization:
- Novosibirsk Institute of Organic Chemistry, USSR
- OSTI ID:
- 6036292
- Journal Information:
- J. Org. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Org. Chem. USSR (Engl. Transl.); (United States) Vol. 22:6; ISSN JOCYA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Dependence of the electronic effects of substituents in. pi. systems on the character of the. pi. -orbitals. X. Effect of substituents on the electrochemical oxidation potentials of polycyclic aromatic compounds
Dependence of the electronic effects of substituents in. pi. systems on the character of the. pi. -molecular orbitals. XII. Description of the vertical ionization potentials of substituted ethylenes and acetylenes
Substituent effects in charge exchange chemical ionization mass spectrometry
Journal Article
·
Tue Oct 20 00:00:00 EDT 1987
· J. Org. Chem. USSR (Engl. Transl.); (United States)
·
OSTI ID:7076438
Dependence of the electronic effects of substituents in. pi. systems on the character of the. pi. -molecular orbitals. XII. Description of the vertical ionization potentials of substituted ethylenes and acetylenes
Journal Article
·
Wed Dec 09 23:00:00 EST 1987
· J. Org. Chem. USSR (Engl. Transl.); (United States)
·
OSTI ID:6160646
Substituent effects in charge exchange chemical ionization mass spectrometry
Journal Article
·
Mon Sep 01 00:00:00 EDT 1986
· Anal. Chem.; (United States)
·
OSTI ID:5345217
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
ALKYLATED AROMATICS
ANTHRACENE
AROMATICS
ATOMIC MODELS
AZINES
BENZENE
BINDING ENERGY
CHEMICAL BONDS
CONDENSED AROMATICS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
ENERGY DEPENDENCE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HETEROCYCLIC COMPOUNDS
HYDROCARBONS
INDUCTION
IONIZATION POTENTIAL
MAGNETIC RESONANCE
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULES
NAPHTHALENE
NUCLEAR MAGNETIC RESONANCE
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
POLYATOMIC MOLECULES
PYRIDINES
RESONANCE
TOLUENE
XYLENE-PARA
XYLENES
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKYLATED AROMATICS
ANTHRACENE
AROMATICS
ATOMIC MODELS
AZINES
BENZENE
BINDING ENERGY
CHEMICAL BONDS
CONDENSED AROMATICS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
ENERGY DEPENDENCE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HETEROCYCLIC COMPOUNDS
HYDROCARBONS
INDUCTION
IONIZATION POTENTIAL
MAGNETIC RESONANCE
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULES
NAPHTHALENE
NUCLEAR MAGNETIC RESONANCE
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
POLYATOMIC MOLECULES
PYRIDINES
RESONANCE
TOLUENE
XYLENE-PARA
XYLENES