Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II

被引：12

作者：

Cui, Yanling ^{[1
]}

Li, Yafei ^{[1
]}

Dai, Yumei ^{[2
]}

Verpoort, Francis ^{[4
]}

Song, Peng ^{[1
,3
]}

Xia, Lixin ^{[1
]}

机构：

[1] Liaoning Univ, Coll Phys & Chem, Shenyang 110036, Peoples R China

[2] Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China

[3] Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Peoples R China

[4] Wuhan Univ Technol, Ctr Chem & Mat Engn, State Key Lab Adv Technol Mat Synth & Proc, Lab Organometall Catalysis & Ordered Mat, Wuhan 430070, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2016年 / 154卷

基金：

中国国家自然科学基金;

关键词：

Excited state intramolecular proton transfer; Electronic spectra; Frontier molecular orbitals; Potential energy curves; DENSITY-FUNCTIONAL THEORY; PHOTOINDUCED ELECTRON-TRANSFER; AMINO-IMINO TAUTOMERISM; SENSING MECHANISM; CHARGE-TRANSFER; FT-IR; VIBRATIONAL-SPECTRA; MATRIX-ISOLATION; TD-DFT; FLUORIDE;

D O I：

10.1016/j.saa.2015.10.038

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In the present work, TDDFT has been used to investigate the excited state intramolecular proton transfer (ESIPT) mechanism of a new chromophore II [Sensors and Actuators B: Chemical. 202 (2014) 1190]. The calculated absorption and fluorescence spectra agree well with experimental results. In addition, two types of II configurations are found in the first excited state (S-1), which can be ascribed to the ESIPT reaction. Based on analysis of the calculated infrared (IR) spectra of O-H stretching vibration as well as the hydrogen bonding energies, the strengthening of the hydrogen bond in the S-1 state has been confirmed. The frontier molecular orbitals (MOs), Hirshfeld charge distribution and the Natural bond orbital (NBO) have also been analyzed, which displays the tendency of the ESIPT process. Finally, potential energy curves of the S-0 and S-1 states were constructed, demonstrating that the ESIPT reaction can be facilitated based on the photo-excitation. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：130 / 134

页数：5

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