An improved iterative solution to solve the electrostatic problem in the polarizable continuum model

2001 ◽  
Vol 105 (6) ◽  
pp. 446-451 ◽  
Author(s):  
Christian Silvio Pomelli ◽  
Jacopo Tomasi ◽  
Vincenzo Barone
Keyword(s):  
Continuum Model ◽  
Iterative Solution ◽  
Polarizable Continuum Model ◽  
Electrostatic Problem ◽  
Polarizable Continuum

Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model

2005 ◽  
Author(s):  
Dimitrios C. Karampinos ◽  
John G. Georgiadis ◽  
Todd J. Martinez
Keyword(s):  
Ab Initio ◽  
Continuum Model ◽  
Numerical Approach ◽  
Polarizable Continuum Model ◽  
Electrostatic Problem ◽  
Ionic Hydration ◽  
Hydrated Ions ◽  
Experimental Values ◽  
Polarizable Continuum ◽  
Thermodynamics And Statistical Mechanics

The formulation of an ab initio method for the quantification of the energetics of ionic hydration is reviewed from the viewpoint of thermodynamics and statistical mechanics. The numerical approach, termed as the Polarizable Continuum Model, solves the exact quantum mechanical problem for the solute coupled with the electrostatic problem of the solvent, the latter being described as an effective continuous medium. The results show that the method can reproduce the experimental values of solvation energy for 3 cations and 3 anions by using only one adjustable parameter (scaled ionic radius) and can therefore be used in the furthter study of energetics and structure of hydrated ions.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

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.

A new discretization for the polarizable continuum model within the domain decomposition paradigm

2016 ◽  
Vol 144 (5) ◽  
pp. 054101 ◽  
Author(s):  
Benjamin Stamm ◽  
Eric Cancès ◽  
Filippo Lipparini ◽  
Yvon Maday
Keyword(s):  
Domain Decomposition ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
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.

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