Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores

Thiago O. Lopes, Daniel F.Scalabrini Machado, Chad Risko, Jean Luc Brédas, Heibbe C.B. De Oliveira

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1377-1383
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume9
Issue number6
DOIs
StatePublished - Mar 15 2018
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores'. Together they form a unique fingerprint.

Cite this