Investigation of the Intermolecular Hydrogen Bonding Effects on the Intramolecular Charge Transfer Process of Coumarin 340 in Tetrahydrofuran Solvent

被引:31
|
作者
Li, Hui [1 ]
Han, Jianhui [1 ]
Zhao, Huifang [1 ]
Liu, Xiaochun [1 ]
Ma, Lina [1 ]
Sun, Chaofan [1 ]
Yin, Hang [1 ]
Shi, Ying [1 ]
机构
[1] Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Inst Atom & Mol Phys, Changchun 130012, Jilin, Peoples R China
基金
中国国家自然科学基金;
关键词
Intramolecular charge transfer; Intermolecular hydrogen bond; Infrared spectra; Non-covalent interactions; PHOTOINDUCED ELECTRON-TRANSFER; DOUBLE PROTON-TRANSFER; EXCITED-STATE; PHOTOPHYSICAL PROPERTIES; OPTICAL-PROPERTIES; TRANSFER MECHANISM; DERIVATIVES; SYSTEM; APPROXIMATIONS; FEMTOSECOND;
D O I
10.1007/s10876-018-1371-9
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Density functional theory and time-dependent density functional theory methods were carried out to investigate the excited-state intramolecular charge transfer process (ICT) of coumarin 340 (C340) in tetrahydrofuran (THF) solvent for the first time. The plotted electrostatic potential and optimized geometric structures vividly indicated that the intermolecular hydrogen bond can be formed between the N-H group of C340 monomer and the oxygen atom of THF solvent. The analysis of frontier molecular orbitals and the differences in electronegativity confirmed the occurrence of ICT process in hydrogen-bonded complex C340-THF upon photoexcitation. The results of calculated bond lengths and bond energies revealed that the intermolecular hydrogen bond in C340-THF is significantly strengthened in the first excited state. Furthermore, the calculated electronic spectra, non-covalent interactions and IR spectra provided strong evidence for the hydrogen bond reinforce. Based on the theoretical calculations, we demonstrated that the ICT process in C340-THF can be facilitated effectively by the excited-state intermolecular hydrogen bond strengthening.
引用
收藏
页码:585 / 592
页数:8
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