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 | 
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              2018 
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| Journal | 
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              The journal of physical chemistry letters 
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| Volume | 
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              9 
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| Issue | 
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              6 
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| Number of Pages | 
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              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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