U.S. Department of EnergyOffice of Scientific and Technical Information
Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers
Abstract
The electronic structure of organic and inorganic polymeric systems are well described in terms of their molecular symmetry, even with the large bond polarity shown by such systems as polyphosphazenes. We have performed calculations using the semi-empirical CNDO/1 method to determine the valence electronic structure for a series of model phosphonitrilic and organic compounds. The optical transition energies for phosphonitrilic compounds are greater than their organic counterparts as a result of in-plane {pi}{prime} bonding interactions. The extent of these interactions is modulated by the electronegativity of the substituent groups on the phosphorus atoms. We report values for the vertical ionization energy and electronic absorption wavelengths, and use molecular orbital contour analysis to show the effects of ligand electronegativity on the {pi}{prime} network. 15 refs., 3 tabs.
- Authors:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- DOE/ER
- OSTI Identifier:
- 6849925
- Report Number(s):
- PNL-SA-17230; CONF-891119-138
ON: DE90017144
- DOE Contract Number:
- AC06-76RL01830
- Resource Type:
- Conference
- Resource Relation:
- Conference: Materials Research Society fall meeting, Boston, MA (USA), 27 Nov - 2 Dec 1989
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; INORGANIC POLYMERS; ELECTRONIC STRUCTURE; CHEMICAL BONDS; ELECTRONEGATIVITY; IONIZATION POTENTIAL; LIGANDS; MOLECULAR ORBITAL METHOD; OPTICAL PROPERTIES; PHYSICAL PROPERTIES; POLYMERS; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory; 360603 - Materials- Properties; 400201 - Chemical & Physicochemical Properties
Citation Formats
Ferris, K F, Risser, S M, and Hanson, A K. Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers. United States: N. p., 1990.
Web.
Ferris, K F, Risser, S M, & Hanson, A K. Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers. United States.
Ferris, K F, Risser, S M, and Hanson, A K. 1990.
"Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers". United States. https://www.osti.gov/servlets/purl/6849925.
@article{osti_6849925,
title = {Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers},
author = {Ferris, K F and Risser, S M and Hanson, A K},
abstractNote = {The electronic structure of organic and inorganic polymeric systems are well described in terms of their molecular symmetry, even with the large bond polarity shown by such systems as polyphosphazenes. We have performed calculations using the semi-empirical CNDO/1 method to determine the valence electronic structure for a series of model phosphonitrilic and organic compounds. The optical transition energies for phosphonitrilic compounds are greater than their organic counterparts as a result of in-plane {pi}{prime} bonding interactions. The extent of these interactions is modulated by the electronegativity of the substituent groups on the phosphorus atoms. We report values for the vertical ionization energy and electronic absorption wavelengths, and use molecular orbital contour analysis to show the effects of ligand electronegativity on the {pi}{prime} network. 15 refs., 3 tabs.},
doi = {},
url = {https://www.osti.gov/biblio/6849925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Mar 01 00:00:00 EST 1990},
month = {Thu Mar 01 00:00:00 EST 1990}
}