Bond ellipticity alternation: an accurate descriptor of the nonlinear optical properties of π-conjugated chromophores
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2018
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Well-defined structure–property relationships offer a conceptual basis to afford a priori design principles to develop novel π-conjugated molecular and polymer materials for nonlinear optical (NLO) applications. Here, we introduce the bond ellipticity alternation (BEA) as a robust parameter to assess the NLO characteristics of organic chromophores and illustrate its effectiveness in the case of streptocyanines. BEA is based on the symmetry of the electron density, a physical observable that can be determined from experimental X-ray electron densities or from quantum-chemical calculations. Through comparisons to the well-established bond-length alternation and π-bond order alternation parameters, we demonstrate the generality of BEA to foreshadow NLO characteristics and underline that, in the case of large electric fields, BEA is a more reliable descriptor. Hence, this study introduces BEA as a prominent descriptor of organic chromophores of interest for NLO applications.
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LOPES, Thiago O. et al. Bond ellipticity alternation: an accurate descriptor of the nonlinear optical properties of π-conjugated chromophores. Journal of Physical Chemistry Letters, Washington, v. 9, n. 6, p. 1377-1383, 2018. DOI: 10.1021/acs.jpclett.8b00478. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpclett.8b00478. Acesso em: 14 dez. 2023.