Effects of in-plane. pi. prime bonding on electronic transition energies for inorganic polymers

Conference · Thu Mar 01 00:00:00 EST 1990

OSTI ID:6849925

Ferris, K F; Risser, S M; Hanson, A K

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: DOE/ER
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 6849925
• Report Number(s): PNL-SA-17230; CONF-891119-138; ON: DE90017144
• Resource Relation: Conference: Materials Research Society fall meeting, Boston, MA (USA), 27 Nov - 2 Dec 1989
• Country of Publication: United States
• Language: English

Related Subjects

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