Uncovering solvent-polarity-associated excited state behaviors for the novel PQ-BSD fluorophore: A theoretical study

被引：3

作者：

Pan, Jiaoni ^{[1
]}

Ma, Muhan ^{[1
]}

Chen, Jiahe ^{[1
,2
,3
]}

Gao, Xiran ^{[1
]}

Zhao, Jinfeng ^{[1
,2
,3
]}

机构：

[1] Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China

[2] Shenyang Normal Univ, Int Cooperat Joint Lab Condensed Matter Phys, Shenyang 110034, Peoples R China

[3] Liaoning Univ, Sch Phys, Shenyang 110036, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 854卷

关键词：

Intramolecular hydrogen bond; Excited state intramolecular proton transfer; Solvent polarity; Frontier molecular orbital; Potential energy surfaces; INTRAMOLECULAR PROTON-TRANSFER; CHARGE-TRANSFER; TRANSFER MECHANISMS; AB-INITIO; COUPLED ELECTRON; FLUORESCENCE;

D O I：

10.1016/j.cplett.2024.141564

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：

In view of the prominent regulated characteristics of electron-donating substituted julolidine-bis(salicylidene)-1,5-diaminonaphthalene (PQ-BSD) derivatives, we are dedicated to exploring photo-induced excited state behaviors of PQ-BSD in solvents. Given the variational solvent polarities, the geometrical changes, infrared (IR) spectral variations, core-valence bifurcation (CVB) indexes as well as charge reorganizations are focused on based on TDDFT method. The strengthened excited-state hydrogen bonding interactions of both hydrogen bonds fully present the excited state intramolecular proton transfer (ESIPT) tendency. Via constructing potential energy surfaces (PESs), the stepwise excited state intramolecular double proton transfer (ESIDPT) process could be revealed for PQ-BSD fluorophore.

引用

页数：7

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