期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3216825
关键词
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资金
- Swiss State Secretariat for Education and Research (Stefano Borini) [C07.0076]
- Swiss Science Foundation [200020-125036]
- COST Action D37 (GridChem)
- Swiss National Science Foundation (SNF) [200020_125036] Funding Source: Swiss National Science Foundation (SNF)
In this paper we perform a systematic investigation on all-trans polyacetylene chains of different lengths, end-capped with moieties of different donor or acceptor natures and different strengths, to infer useful structure/property relationship rules and behavioral patterns. The values for bond length alternation (BLA), longitudinal polarizability, and first and second hyperpolarizabilities have been computed with the Coulomb-attenuating density function (CAM-B3LYP), using response theory. A comparison of the relative effect that each end-capping combination contributes to BLA, linear, and nonlinear optical coefficients has been performed. This results in useful insights and general rules to ad hoc tailoring the molecular response for a specific characteristic. (C) 2009 American Institute of Physics. [doi:10.1063/1.3216825]
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