Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study

2016 ◽  
Vol 29 (6) ◽  
pp. 305-311 ◽  
Author(s):  
Jinmei Xu ◽  
Junsheng Chen ◽  
Shunle Dong ◽  
Aiping Fu ◽  
Hongliang Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Coumarin 153 ◽  
Hydrogen Bond Strengthening

Fluorescence quenching phenomena facilitated by excited-state hydrogen bond strengthening for fluorenone derivatives in alcohols

2010 ◽  
Vol 209 (2-3) ◽  
pp. 181-185 ◽  
Author(s):  
Yu-Hui Liu ◽  
Guang-Jiu Zhao ◽  
Guang-Yue Li ◽  
Ke-Li Han
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Fluorescence Quenching ◽  
Hydrogen Bond Strengthening

Time-dependent density functional theory study on the electronic excited-state hydrogen bonding dynamics of BHC-nicotinamide in MeOH solution

2013 ◽  
Vol 91 (4) ◽  
pp. 248-254 ◽  
Author(s):  
Jinling Cheng ◽  
Di Liu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Excited State ◽  
Ground State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Hydrogen Bonding Dynamics ◽  
Hydrogen Bond Strengthening

The density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods were performed to investigate the electronic excited-state hydrogen bonding dynamics of the hydrogenbonded complex formed by BHC-nicotinamide (BHCN) and methanol (MeOH). The ground-state geometry optimizations, electronic transition energies, corresponding oscillation strengths of the low-lying electronically excited states, and the optimized S1 excited-state geometry for the isolated BHCN and MeOH monomers, the hydrogen-bonded BHCN–MeOH dimers, and BHCN–2MeOH trimer complexes have been calculated by using the DFT and TDDFT methods, respectively. We have demonstrated that the intermolecular hydrogen bond C10=O14···H40−O39−Me is weaker than C16=O17···H46−O45−Me in the hydrogen-bonded dimers and trimer no matter whether in the ground state or the excited state. In addition, our results are consistent with the relationship between the electronic spectral shifts and excited-state hydrogen bonding dynamics: hydrogen bond strengthening can induce the relative electronic spectra redshift, whereas a blueshift will be induced. In addition, we focused our attention on the frontier molecular orbital and the results could reasonably explain the hydrogen bond strengthening or weakening mechanism.

The Hydrogen Bond Effect on Excited State Mechanism for 2-Isopropyl Thioxanone in Protic Solvents: Experimental and Theoretical Investigation

2021 ◽  
pp. 117012
Author(s):  
Yurong Guo ◽  
Yingqian Zhong ◽  
Zibo Wu ◽  
Chao Wang ◽  
Yanan Wang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Theoretical Investigation ◽  
Protic Solvents ◽  
Bond Effect

Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

2020 ◽  
Vol 739 ◽  
pp. 137030
Author(s):  
Yelechakanahalli Lingaraju Ramu ◽  
Kandigowda Jagadeesha ◽  
Tavarekere Shivalingaswamy ◽  
Mariyappa Ramegowda
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Hydrogen Bond Dynamics

Excited-state N–H⋯S hydrogen bond between indole and dimethyl sulfide: time-dependent density functional theory study

2011 ◽  
Vol 13 (33) ◽  
pp. 15299 ◽  
Author(s):  
Yufang Liu ◽  
Yonggang Yang ◽  
Kai Jiang ◽  
Deheng Shi ◽  
Jinfeng Sun
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Excited State ◽  
Density Functional ◽  
Dimethyl Sulfide ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dependent Density
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