Computational investigation of first hyperpolarizability in substituted hydrazones
•The μ·β(−2ν;ν,ν,0) of solution-phase hydrazones have been examined by the RSH DFT.•Comparisons of qualitative trend with theory values and experimental data.•The conclusion that is applied to solution-phase hydrazones is also applied to push–pull phenylpolyenes. Density functional theory has been u...
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| Published in | Chemical physics letters Vol. 581; pp. 42 - 46 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
21.08.2013
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| Online Access | Get full text |
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| Summary: | •The μ·β(−2ν;ν,ν,0) of solution-phase hydrazones have been examined by the RSH DFT.•Comparisons of qualitative trend with theory values and experimental data.•The conclusion that is applied to solution-phase hydrazones is also applied to push–pull phenylpolyenes.
Density functional theory has been used to calculate the μ·β(−2ν;ν,ν,0) on a series of solution-phase hydrazones. Using the experimental and MP2(Full) calculated data as references, the qualitative trend of the Hartree–Fock, M06-HF and range-separated hybrids have been examined. Our results propose methods with long-range corrections, and without short-range exact exchange, are capable of qualitatively predicting the nonlinear optical responses of the hydrazones when reliable geometries have been provided. The same conclusion can also be applied to solution-phase push–pull phenylpolyenes. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2013.07.008 |