ORGN 67 |
| We present an experimental and quantum-chemical analysis of the first hyperpolarizabilities of a series of ionic octupolar molecules and comparison of their characteristics with corresponding neutral molecules. Hyper -Rayleigh Scattering technique has been used to measure the first hyperpolarizabilities of octupolar compounds. The molecular geometries are obtained via BL3YP/6-31G (d,p) optimization including SCRF/PCM approach, while the dynamic NLO properties are calculated with the ZINDO/CV method including solvent effects. The effect of donor or acceptor substitution and elongation of the conjugation path length are established to demonstrate the engineering guidelines for enhancing molecular optical non-linearities. The solvent induced effect on the NLO properties are studied using ZINDO/CV/SCRF method. It was found that solvents play a significant role on the first hyperpolarizabilities of ionic octupolar molecules.
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Materials, Devices, and Switches
1:00 PM-5:00 PM, Sunday, 13 March 2005 Convention Center -- Room 9, Oral
Division of Organic Chemistry |