Density Functional Theory Calculation of pKa’s of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model

2016 ◽  
Vol 120 (28) ◽  
pp. 5726-5735 ◽  
Author(s):  
Bishnu Thapa ◽  
H. Bernhard Schlegel
Keyword(s):  
Aqueous Solution ◽  
Continuum Model ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Polarizable Continuum Model ◽  
Water Molecules ◽  
Functional Theory ◽  
Explicit Water ◽  
Theory Calculation ◽  
Polarizable Continuum

scholarly journals Н-комплексы 1,2-нафтохинона с молекулами воды в водном растворе и их влияние на сдвиги полос поглощения

2021 ◽  
Vol 129 (5) ◽  
pp. 599
Author(s):  
С.Н. Цеплина ◽  
E.E. Цеплин
Keyword(s):  
Quantum Chemical ◽  
Continuum Model ◽  
Density Functional ◽  
Water Solution ◽  
Polarizable Continuum Model ◽  
Water Molecules ◽  
Absorption Bands ◽  
Functional Theory ◽  
Polarizable Continuum ◽  
Polar Water

Optical absorption spectra of 1,2-naphthoquinone in non-polar (n-hexane) and polar (water) solvents were obtained. It is shown that the use of quantum chemical calculations based on time-dependent density functional theory (TDDFT B3LYP/6-311+G(d, p)) with the polarizable continuum model (PCM) for calculating 1,2-naphthoquinone in a solution of n-hexane and hydrogen complex of 1,2-naphthoquinone with two water molecules in an aqueous medium describes well the shifts of the absorption bands of 1,2-naphthoquinone in a water solution compared to a solution in n-hexane. Based on the analysis of deviations of the calculated band shifts from the experimental ones, the question of the formation of 1,2-naphthoquinone hydrogen complexes with n water molecules (n = 1-4) in an aqueous solution is considered.

scholarly journals Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model

2017 ◽  
Vol 19 (34) ◽  
pp. 23289-23301 ◽  
Author(s):  
Xue-fang Yu ◽  
Shohei Yamazaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solvent Effects ◽  
Continuum Model ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Polarizable Continuum ◽  
Tddft Method

Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method.

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