Excited-State Dynamics of a Substituted Fluorene Derivative. The Central Role of Hydrogen Bonding Interactions with the Solvent

2021 ◽  
Author(s):  
Briana A. Capistran ◽  
Stephen H. Yuwono ◽  
Mehdi Moemeni ◽  
Soham Maity ◽  
Aria Vahdani ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Excited State Dynamics ◽  
Hydrogen Bonding Interactions ◽  
Fluorene Derivative

The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers

2021 ◽  
Author(s):  
Siobhan Bradley ◽  
Ming Chi ◽  
Jonathan White ◽  
Christopher R. Hall ◽  
Lars Goerigk ◽  
...  
Keyword(s):  
Excited State ◽  
Conformational Heterogeneity ◽  
Singlet Fission ◽  
Excited State Dynamics

Diketopyrrolopyrrole (DPP) derivatives have been proposed for both singlet fission and energy upconversion as they meet the energetic requirements and exhibit superior photostability compared to many other chromophores. In this...

The unique functional role of the C–H⋯S hydrogen bond in the substrate specificity and enzyme catalysis of type 1 methionine aminopeptidase

2016 ◽  
Vol 12 (8) ◽  
pp. 2408-2416 ◽  
Author(s):  
Ravikumar Reddi ◽  
Kiran Kumar Singarapu ◽  
Debnath Pal ◽  
Anthony Addlagatta
Keyword(s):  
Hydrogen Bonding ◽  
Enzyme Catalysis ◽  
Functional Role ◽  
Methionine Aminopeptidase ◽  
Recognition Specificity ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions ◽  
Aminopeptidase P

Unique C–H⋯S hydrogen bonding interactions allow nature to attain recognition specificity between molecular interfaces where there is no apparent scope for classical hydrogen bonding or polar interactions.

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Role of intermediate state in the excited state dynamics of highly efficient TADF molecules

2016 ◽  
Author(s):  
Takuya Hosokai ◽  
Hiroyuki Matsuzaki ◽  
Akihiro Furube ◽  
Katsumi Tokumaru ◽  
Tetsuo Tsutsui ◽  
...  
Keyword(s):  
Excited State ◽  
Intermediate State ◽  
Excited State Dynamics ◽  
Highly Efficient

Ultrafast excited-state dynamics at a conical intersection: the role of environmental effects

2005 ◽  
Vol 73 (1) ◽  
pp. C42-C46 ◽  
Author(s):  
Irene Burghardt ◽  
James T Hynes ◽  
Etienne Gindensperger ◽  
Lorenz S Cederbaum
Keyword(s):  
Excited State ◽  
Environmental Effects ◽  
Conical Intersection ◽  
Excited State Dynamics
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