Estimated core electron binding energies and their application in the interpretation of valence ionization potentials
Journal Article
·
· J. Phys. Chem.; (United States)
Empirical group shifts for estimate of the core electron binding energies of compounds of 14 elements are evaluated. It is shown, for elements of the first row of the periodic table, that simple one-parameter groups shifts are inadequate for estimating core binding energies of highly positively charged atoms with polarizable ligands. In the case of carbon 1s binding energies, a method involving two parameters - an electronegativity parameter and a polarizability parameter - is devised which significantly improves the accuracy of the predictions. The nitrogen 1s binding energies of the aminoboranes, NH/sub 2/BH/sub 2/, N(CH/sub 3/)/sub 2/BF/sub 2/, NH(CH/sub 3/)BF/sub 2/, and NH/sub 2/BF/sub 2/, are estimated. These data, when combined with the nitrogen p..pi.. ionization potentials, lead to the conclusion that there is an important degree of N-B ..pi.. bonding in all of these molecules.
- Research Organization:
- Lawrence Berkeley Lab., CA
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6946867
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:26; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BORON COMPOUNDS
BROMINE COMPOUNDS
CARBON COMPOUNDS
CHLORINE COMPOUNDS
DATA
ELECTRONIC STRUCTURE
ENERGY
EXPERIMENTAL DATA
FLUORINE COMPOUNDS
GERMANIUM COMPOUNDS
HALOGEN COMPOUNDS
INFORMATION
IODINE COMPOUNDS
NITROGEN COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHOSPHORUS COMPOUNDS
SILICON COMPOUNDS
SULFUR COMPOUNDS
TIN COMPOUNDS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BORON COMPOUNDS
BROMINE COMPOUNDS
CARBON COMPOUNDS
CHLORINE COMPOUNDS
DATA
ELECTRONIC STRUCTURE
ENERGY
EXPERIMENTAL DATA
FLUORINE COMPOUNDS
GERMANIUM COMPOUNDS
HALOGEN COMPOUNDS
INFORMATION
IODINE COMPOUNDS
NITROGEN COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHOSPHORUS COMPOUNDS
SILICON COMPOUNDS
SULFUR COMPOUNDS
TIN COMPOUNDS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS