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Participation of the lone pairs and systems of. pi. electrons in heteroaromatic compounds in donor-acceptor interactions

Journal Article · · J. Gen. Chem. USSR (Engl. Transl.); (United States)
OSTI ID:5795815
; ; ;
Compounds containing heteroatoms with lone pairs and a system of ..pi.. electrons can act as either ..pi.. or n donors with respect to sigma and v acceptors, supplying the HOMO for the interaction in the former case and a set of all the MO's containing orbitals of the lone pairs in the latter case. The ability of compounds to display n-donor properties depends on the energy and charge state of the lone pairs, for which the theoretically calculated index Phi/sub D/ can serve as a measure. As the bonding character of the lone pairs is increased, the value of Phi/sub D/ and, thus, the n-donor ability of the molecules drop until the latter vanishes in the case of molecules with Phi/sub D/ < 1.3. In the case of molecules acting as n donors, the ionization potentials corresponding to the removal of an electron from a lone pair are generally higher than the ionization potentials corresponding to the removal of an electron from the HOMO; an increase in the bonding character of a lone pair is accompanied by an increase in the former and a decrease in the latter.
Research Organization:
L. Ya. Karpov Scientific-Research Institute of Physical Chemistry, USSR
OSTI ID:
5795815
Journal Information:
J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 56:1; ISSN JGCHA
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical &amp; Physicochemical Properties
640302 -- Atomic
Molecular &amp; Chemical Physics-- Atomic &amp; Molecular Properties &amp; Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
AROMATICS
ATOMIC MODELS
BINDING ENERGY
BORON BROMIDES
BORON COMPOUNDS
BROMIDES
BROMINE COMPOUNDS
CHARGE DISTRIBUTION
COMPLEXOMETRY
CONFIGURATION INTERACTION
CORRELATIONS
DIPOLE MOMENTS
ELECTRIC DIPOLE MOMENTS
ELECTRIC MOMENTS
ELECTRON CORRELATION
ELECTRON SPECTRA
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY-LEVEL TRANSITIONS
ENTHALPY
FORMATION HEAT
HALIDES
HALOGEN COMPOUNDS
HALOGENS
HETEROCYCLIC COMPOUNDS
IODINE
IODINE BROMIDES
IODINE COMPOUNDS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
NONMETALS
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
QUANTUM MECHANICS
REACTION HEAT
SPECTRA
THERMODYNAMIC PROPERTIES
VALENCE