What is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective

Srijana Bhandari, Zilong Zheng, Buddhadev Maiti, Chi Hung Chuang, Mintu Porel, Zhi Qiang You, Vaidhyanathan Ramamurthy, Clemens Burda, John M. Herbert, Barry D. Dunietz

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Encapsulation of dye molecules is used as a means to achieve charge separation across different dielectric environments. We analyze the absorption and emission spectra of several coumarin molecules that are encapsulated within an octa-acid dimer forming a molecular capsule. The water-solvated capsule effect on the coumarin's electronic structure and absorption spectra can be understood as due to an effective dielectric constant where the capsule partially shields electrostatically the dielectric solvent environment. Blue-shifted emission spectra are explained as resulting from a partial intermolecular charge transfer where the capsule is the acceptor, and which reduces the coumarin relaxation in the excited state.

Original languageEnglish (US)
Pages (from-to)15481-15488
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number28
DOIs
StatePublished - Jul 20 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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