Theoretical analysis of aggregation in block-copolymer films: The optical signature

We focus this work on the theoretical investigation of the block‐copolymer poly[oxyoctyleneoxy‐(2,6‐dimethoxy‐1,4phenylene‐1,2‐ethinylene‐phenanthrene‐2,4diyl) named as LaPPS19, recently proposed for optoelectronic applications. We used for that a variety of methods, from molecular mechanics to quan...

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Bibliographic Details
Published in:International journal of quantum chemistry 2010-03, Vol.110 (4), p.885-892
Main Authors: Giro, Ronaldo, Davila, Liliana Y. A., Machado, Angelita M., Caldas, Marilia J., Akcelrud, Leni
Format: Article
Language:English
Subjects:
aggregation
optoelectronic polymers
polyazomethynes
supramolecular
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Summary:We focus this work on the theoretical investigation of the block‐copolymer poly[oxyoctyleneoxy‐(2,6‐dimethoxy‐1,4phenylene‐1,2‐ethinylene‐phenanthrene‐2,4diyl) named as LaPPS19, recently proposed for optoelectronic applications. We used for that a variety of methods, from molecular mechanics to quantum semiempirical techniques (AM1, ZINDO/S‐CIS). Our results show that as expected isolated LaPPS19 chains present relevant electron localization over the phenanthrene group. We found, however, that LaPPS19 could assemble in a π‐stacked form, leading to impressive interchain interaction; the stacking induces electronic delocalization between neighbor chains and introduces new states below the phenanthrene‐related absorption; these results allowed us to associate the red‐shift of the absorption edge, seen in the experimental results, to spontaneous π‐stack aggregation of the chains. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.21979