Contributions of Conformational and Structural Defects to the Hyperpolarizabilities of Polymers.

Conference · Mon Oct 15 04:00:00 EDT 1990 · Materials Research Society Symposia Proceedings

DOI:https://doi.org/10.1557/proc-209-195· OSTI ID:6171544

Risser, Steven M. ^[1]; Ferris, Kim F. ^[1]

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1. Pacific Northwest Laboratory (PNL), Richland, WA (United States)

The extent of the delocalized $$π$$ electron network is of prime importance in determining hyperpolarizabilities of conjugated molecules. Thus, for conjugated polymers, disruptions to this continuous order such as structural and/or conformational defects may have a large influence on the hyperpolarizabilities. We have performed semiempirical electronic structure calculations for a series of model compounds such as polyenes and polyphosphazenes to determine the effects of structural and conformational defects on the hyperpolarizabilities. Briefly, we find that structural and conjugational defects enhance the hyperpolarizabilities of polyenes, but have little influence on polyphosphazenes due to their limited $$π$$ delocalization.

• Research Organization: Pacific Northwest Laboratory (PNL), Richland, WA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 6171544
• Report Number(s): PNL-SA--18587; CONF-901105--107; ON: DE91009042
• Conference Information: Journal Name: Materials Research Society Symposia Proceedings Journal Volume: 209
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
360603* -- Materials-- Properties
CHEMICAL BONDS
CONFORMATIONAL CHANGES
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
HYDROCARBONS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLARIZABILITY
POLARONS
POLYENES
POLYMERS
QUASI PARTICLES
SOLITONS