Understanding the Relationships Among Molecular Structure, Excited-State Properties, and Polarizabilities of π-Conjugated Chromophores

Rebecca L. Gieseking, Chad Risko, Seth R. Marder, Jean Luc Brédas

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations

Abstract

In this Chapter, our goal is to describe how π-conjugated chromophores respond to an external electric field and establish the molecular basis for a large NLO response. To do so, we focus on molecular polarizabilities and derive the physical picture that links the chemical and geometric structure, ground-state and excited-state electronic properties, and NLO response. These connections allow us to establish the molecular design requirements that can lead to new generations of NLO materials. We begin by defining the derivative relationships between molecular polarizabilities and total energy in π-conjugated chromophores. We then describe the (simplified) sum-over-states (SOS) expressions for the molecular polarizabilities, which provide an understanding of the electronic states primarily involved in the NLO response. Finally, we show how simple electronic-structure approaches in combination with the SOS expressions can be exploited to link these electronic states to the molecular architecture.

Original languageEnglish (US)
Title of host publicationBasic Concepts
PublisherWorld Scientific Publishing Co. Pte Ltd
Pages393-419
Number of pages27
Volume1
ISBN (Electronic)9789814699235
ISBN (Print)9789814699228
DOIs
StatePublished - Aug 1 2016
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Computer Science(all)

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