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- W2949508722 abstract "The potential use of push-pull polyenes and polyynes for second harmonic generation has been compared on the basis of hyperpolarizabilities computed for a large number of model systems of the type $D(HC=CH)_nA$ and $D(C equiv C)_n A$ (n=2-8, and D=$NH_2$, Br, or I; A=$NO_2$ or CN). Geometries optimized at the AM1 level were used in a CI calculation including single and pair excitations involving up to 193 configurations. The sum-over-states expression was used to obtain the $beta$ values. While the trends in the computed $beta$ are the same for the two series of compounds, the values are generally smaller and increase less rapidly with increasing $n$ for the polyynes. The results are interpreted in terms of the nature of the lowest excited states which contribute to $beta$ in these systems. Mixing of in-plane and out-of-plane $pi$ - $pi$ * excited configurations reduces the contribution of the lower excited states to $beta$ . Push-pull polyynes with higher $beta$ values than the corresponding polyenes can be designed by the combined use of donor and acceptor groups such as I (or Br) and CN which can interact with both sets of orthogonal $pi$ Mos." @default.
- W2949508722 created "2019-06-27" @default.
- W2949508722 creator A5055943868 @default.
- W2949508722 creator A5059444546 @default.
- W2949508722 date "2010-08-20" @default.
- W2949508722 modified "2023-10-05" @default.
- W2949508722 title "ChemInform Abstract: Comparative Theoretical Evaluation of Hyperpolarizabilities of Push- Pull Polyenes and Polyynes. The Important Role of Configuration Mixing in the Excited States." @default.
- W2949508722 cites W2022038227 @default.
- W2949508722 doi "https://doi.org/10.1002/chin.199332048" @default.
- W2949508722 hasPublicationYear "2010" @default.
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