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 Bredas

Research output: Chapter in Book/Report/Conference proceedingChapter

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 publicationThe WSPC Reference on Organic Electronics: Organic Semiconductors
PublisherWorld Scientific
Pages393-419
Number of pages27
ISBN (Print)9789814699259
DOIs
StatePublished - Jun 23 2016

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