Open AccessPerspective: Optical spectroscopy in π-conjugated polymers and how it can be used to determine multiscale polymer structures
Author(s) -
William Barford,
Max Marcus
Publication year - 2017
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4979495
Subject(s) - delocalized electron , exciton , conjugated system , polymer , chemical physics , spectroscopy , materials science , observable , perspective (graphical) , nanotechnology , computational chemistry , chemistry , physics , condensed matter physics , computer science , organic chemistry , quantum mechanics , composite material , artificial intelligence
Exciton delocalization in conjugated polymer systems is determined by polymer conformationsand packing. Since exciton delocalization determines the photoluminescent vibronicprogression, optical spectroscopy provides an indirect link to polymer multiscale structures.This perspective describes our current theoretical understanding of how exciton delocalizationin π-conjugated polymers determines their optical spectroscopy, and further showshow exciton delocalization is related to conformational and environmental disorder. If themultiscale structures in conjugated polymer systems are known, then using first-principlesmodeling of excitonic processes it is possible to predict a wide-range of spectroscopic observables.We propose a reverse-engineering protocol of using these experimental observablesin combination with theoretical and computational modeling to determine the multiscalepolymers structures, thus establishing quantitative structure-function predictions
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