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Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes.

作者信息

Petrenko Alexander, Stein Matthias

机构信息

Molecular Simulations and Design Group, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstrasse 1, 39106 Magdeburg, Germany.

出版信息

J Phys Chem A. 2015 Jul 2;119(26):6773-80. doi: 10.1021/acs.jpca.5b01269. Epub 2015 Jun 19.

DOI:10.1021/acs.jpca.5b01269
PMID:26091059
Abstract

This work demonstrates the feasibility of the theory of extended multiphonon electron transitions for the description of optical spectra of polymethine dyes and J-aggregates using quantum chemistry. The formation of a strong absorption band in dye monomers and a J-band in their aggregates is uniformly explained from the electron-nuclear resonance condition. The redistribution of optical band intensities among cyanine dyes with the solvent is also explained. The dependence of the possibility of J-band formation in aggregates on the dye structure is successfully predicted. The results presented provide an insight for rational molecular design and application of polymethine dyes.

摘要

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