Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

2017 ◽  
Vol 23 (17) ◽  
pp. 4108-4119 ◽  
Author(s):  
Šimon Budzák ◽  
Titouan Jaunet-Lahary ◽  
Adèle D. Laurent ◽  
Christian Laurence ◽  
Miroslav Medved' ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation

scholarly journals Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

2016 ◽  
Vol 18 (46) ◽  
pp. 31850-31861 ◽  
Author(s):  
Stephan N. Steinmann ◽  
Philippe Sautet ◽  
Carine Michel
Keyword(s):  
Free Energy ◽  
Liquid Interfaces ◽  
Free Energies ◽  
Periodic Surfaces ◽  
Solvation Energies ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Solvation Free Energies ◽  
Solid Liquid ◽  
Explicit Solvation

A strategy based on molecular mechanics free energy of perturbation, seeded by quantum mechanics, is presented to take solvation energies into account in the context of periodic, solid–liquid interfaces.

The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin

2019 ◽  
Vol 21 (8) ◽  
pp. 4613-4623 ◽  
Author(s):  
Cristina García-Iriepa ◽  
Madjid Zemmouche ◽  
Miguel Ponce-Vargas ◽  
Isabelle Navizet
Keyword(s):  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation ◽  
P Absorption

Absorption and emission energies calculation covering both implicit and explicit solvation models using oxyluciferin as the case of study.

scholarly journals Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 2927 ◽  
Author(s):  
Hankyul Lee ◽  
Hyung-Kyu Lim ◽  
Hyungjun Kim
Keyword(s):  
Mean Field ◽  
Physical Nature ◽  
Free Energies ◽  
Implicit Model ◽  
Polar Solutes ◽  
Cause Of Error ◽  
Solvation Models ◽  
Poisson Boltzmann ◽  
Implicit And Explicit ◽  
Explicit Solvation

The precise description of solute-water interactions is essential to understand the chemo-physical nature in hydration processes. Such a hydration thermodynamics for various solutes has been explored by means of explicit or implicit solvation methods. Using the Poisson-Boltzmann solvation model, the implicit models are well designed to reasonably predict the hydration free energies of polar solutes. The implicit model, however, is known to have shortcomings in estimating those for non-polar aromatic compounds. To investigate a cause of error, we employed a novel systematic framework of quantum-mechanical/molecular-mechanical (QM/MM) coupling protocol in explicit solvation manner, termed DFT-CES, based on the grid-based mean-field treatment. With the aid of DFT-CES, we delved into multiple energy parts, thereby comparing DFT-CES and PB models component-by-component. By applying the modified PB model to estimate the hydration free energies of non-polar solutes, we find a possibility to improve the predictability of PB models. We expect that this study could shed light on providing an accurate route to study the hydration thermodynamics for various solute compounds.

THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

2012 ◽  
Vol 11 (02) ◽  
pp. 283-295 ◽  
Author(s):  
BAHRAM GHALAMI-CHOOBAR ◽  
ALI GHIAMI-SHOMAMI ◽  
PARIA NIKPARSA
Keyword(s):  
Gas Phase ◽  
Continuum Model ◽  
Correlation Equation ◽  
Polarizable Continuum Model ◽  
Free Energies ◽  
Pcm Model ◽  
Solvation Models ◽  
Polarizable Continuum ◽  
Better Than ◽  
Good Agreement

In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K b values using the B3LYP /6-31 G ** are better than those using the corresponding HF /6-31 G **. At first, the correlation equation was found to determine the p K b values of the investigated anilines. Then, this correlation equation was used to calculate the p K b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating p K b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated p K b values was also observed.

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