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

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• 作者：Alexander Petrenko ; Matthias Stein
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：July 2, 2015
• 年：2015
• 卷：119
• 期：26
• 页码：6773-6780
• 全文大小：329K
• ISSN：1520-5215

文摘

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鈥搉uclear 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.