Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores.
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Abstract | :
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. |
Year of Publication | :
2018
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Journal | :
The journal of physical chemistry letters
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Volume | :
9
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Issue | :
6
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Number of Pages | :
1377-1383
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Date Published | :
2018
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URL | :
https://doi.org/10.1021/acs.jpclett.8b00478
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DOI | :
10.1021/acs.jpclett.8b00478
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Short Title | :
J Phys Chem Lett
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