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 Citations (Scopus)

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

Fingerprint

capsules
Optoelectronic devices
Capsules
Molecules
Encapsulation
Excited states
Dimers
Electronic structure
Charge transfer
molecules
Absorption spectra
emission spectra
Permittivity
Dyes
absorption spectra
Acids
polarization (charge separation)
Water
Coloring Agents
dyes

ASJC Scopus subject areas

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

Cite this

What is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective. / Bhandari, Srijana; Zheng, Zilong; Maiti, Buddhadev; Chuang, Chi Hung; Porel, Mintu; You, Zhi Qiang; Ramamurthy, Vaidhyanathan; Burda, Clemens; Herbert, John M.; Dunietz, Barry D.

In: Journal of Physical Chemistry C, Vol. 121, No. 28, 20.07.2017, p. 15481-15488.

Research output: Contribution to journalArticle

Bhandari, Srijana ; Zheng, Zilong ; Maiti, Buddhadev ; Chuang, Chi Hung ; Porel, Mintu ; You, Zhi Qiang ; Ramamurthy, Vaidhyanathan ; Burda, Clemens ; Herbert, John M. ; Dunietz, Barry D. / What is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 28. pp. 15481-15488.
@article{8f8a48cd003f4c4e89a8707db6c3a870,
title = "What is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective",
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.",
author = "Srijana Bhandari and Zilong Zheng and Buddhadev Maiti and Chuang, {Chi Hung} and Mintu Porel and You, {Zhi Qiang} and Vaidhyanathan Ramamurthy and Clemens Burda and Herbert, {John M.} and Dunietz, {Barry D.}",
year = "2017",
month = "7",
day = "20",
doi = "10.1021/acs.jpcc.7b05522",
language = "English (US)",
volume = "121",
pages = "15481--15488",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "28",

}

TY - JOUR

T1 - What is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective

AU - Bhandari, Srijana

AU - Zheng, Zilong

AU - Maiti, Buddhadev

AU - Chuang, Chi Hung

AU - Porel, Mintu

AU - You, Zhi Qiang

AU - Ramamurthy, Vaidhyanathan

AU - Burda, Clemens

AU - Herbert, John M.

AU - Dunietz, Barry D.

PY - 2017/7/20

Y1 - 2017/7/20

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85026255646&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85026255646&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.7b05522

DO - 10.1021/acs.jpcc.7b05522

M3 - Article

AN - SCOPUS:85026255646

VL - 121

SP - 15481

EP - 15488

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 28

ER -