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

被引：16

作者：

Bhandari, Srijana ^{[1
]}

Zheng, Zilong ^{[1
]}

Maiti, Buddhadev ^{[1
]}

Chuang, Chi-Hung ^{[2
]}

Porel, Mintu

You, Zhi-Qiang ^{[3
,5
]}

Rarnamurthy, Vaidhyanathan ^{[4
]}

Burda, Clemens ^{[2
]}

Herbert, John M. ^{[3
]}

Dunietz, Barry D. ^{[1
]}

机构：

[1] Kent State Univ, Dept Chem & Biochem, Kent, OH 44242 USA

[2] Case Western Reserve Univ, Dept Chem & Biochem, Cleveland, OH 44106 USA

[3] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA

[4] Univ Miami, Dept Chem, Miami, FL 33124 USA

[5] Q Chem Inc, 6601 Owens Dr,Suite 105, Pleasanton, CA 94588 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 28期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; PHOTOINDUCED ELECTRON-TRANSFER; POLARIZABLE CONTINUUM MODEL; CHARGE-TRANSFER; EXCITED-STATES; ACCEPTOR; DONOR; ENERGIES; RECOMBINATION; EXCITATIONS;

D O I：

10.1021/acs.jpcc.7b05522

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：15481 / 15488

页数：8

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