Predicting nonlinear optical properties in push–pull molecules based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units using vibrational spectroscopy and density functional theory
| Autor: | Keith C. Gordon, Cushla M. McGoverin, Anthony D. Woolhouse, Timothy J. Walsh, Andrew J. Kay |
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| Rok vydání: | 2007 |
| Předmět: |
Absorption spectroscopy
Chemistry Analytical chemistry General Physics and Astronomy Infrared spectroscopy Acceptor symbols.namesake chemistry.chemical_compound symbols Physical chemistry Density functional theory Pyridinium Physical and Theoretical Chemistry Absorption (chemistry) Raman spectroscopy Basis set |
| Zdroj: | Chemical Physics Letters. 443:298-303 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2007.06.068 |
| Popis: | The experimental Raman, electronic absorption and hyperpolarisability (β0) data are compared to the calculated parameters for three potential nonlinear optical materials based on methyl pyridinium donor and 3-cyano-5,5-dimethyl-2(5H)-furanylidene-propanedinitrile acceptor units linked by a π-chain of 3, 5 and 7 carbon atoms. Using a B3LYP functional with the 6-31G(d) basis set we obtain predictions of the β0 values within 20% of those observed in experiment. The inclusion of solvent in the calculations does not improve the prediction – indeed it becomes worse. This poorer performance is also reflected in the poorer correlation between calculated and experimental Raman spectra and electronic absorption spectra. |
| Databáze: | OpenAIRE |
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