ORGN 232 |
| Paresh Ray, Chemistry, Chemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217 |
| In this presentation I will discuss mainly on the design strategy to maximize the Nonlinear Optical (NLO) properties of ionic molecules. Two series of push-pull ionic molecules are investigated to establish the structure –NLO- property relationships by carrying out the ab initio (HF/6-31G) calculations of the molecular polarizability (á), the first hyperpolarizability (â) and second hyperpolarizability (ã). Theoretical values are comparable with the experimental values wherever available. It is found that the absolute Bond Length Alternation (BLA) values decreases and á, â and ã increases with introducing strong donors or acceptors. The solvent effects on the NLO properties are studied by using the self-consistent reaction field (SCRF) method. As the solvent polarity increases á, â and ã increases monotonically. |
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Physical Organic Chemistry: Calculations, Mechanisms, Photochemistry, and High-Energy Species
8:00 AM-12:00 PM, Tuesday, March 30, 2004 Anaheim Convention Center -- 303A, Oral
Division of Organic Chemistry |