Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined with CPCM continuum solvation methods

No abstract is available for this paper.

• Publication year

  2001

• Venue

  International Journal of Quantum Chemistry

• Publication date

  Unknown publication date

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1002/QUA.1703
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

  2001cited by this paper
• Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods.

  2001cited by this paper
• Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

  2000cited by this paper
• Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids

  2000cited by this paper
• Computation of the influence of chemical substitution on the pKa of pyridine using semiempirical and ab initio methods

  2000cited by this paper
• Computer Simulation of Proton Transfers of Small Acids in Water

  2000cited by this paper
• Calculation of Substituent Effects on pKa Values for Pyrone and Dihydropyrone Inhibitors of HIV-1 Protease

  2000cited by this paper
• Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids

  1999cited by this paper
• Gaussian-3 theory using reduced Mo/ller-Plesset order

  1999cited by this paper
• Ab initio quantum mechanical calculations of pKas of isolated molecules and molecules undergoing chemical reactions: pKa of acetic acid during α-proton abstraction

  1999cited by this paper
• A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

  1999cited by this paper
• Importance of tautomers in the chemical behavior of tetracyclinesdagger.

  1999cited by this paper
• GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES

  1999cited by this paper
• On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model

  1999cited by this paper
• Gas-phase and solution-phase proton transfer to H2O analyzed by high-level ab initio quantum chemistry including complete basis set and Gaussian theory schemes

  1999cited by this paper
• The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

  1998cited by this paper
• Geometry optimization of molecular structures in solution by the polarizable continuum model

  1998cited by this paper
• Ab initio study of ionic solutions by a polarizable continuum dielectric model

  1998cited by this paper
• Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

  1998cited by this paper
• Calculation of the aqueous solvation free energy of the proton

  1998cited by this paper
• Ab Initio Quantum Chemical Studies of the pKa's of Hydroxybenzoic Acids in Aqueous Solution with Special Reference to the Hydrophobicity of Hydroxybenzoates and Their Binding to Surfactants

  1998cited by this paper
• Gaussian-3 (G3) theory for molecules containing first and second-row atoms

  1998cited by this paper
• Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

  1998cited by this paper
• A Model Study of the Enzyme-Catalyzed Cytosine Methylation Using ab Initio Quantum Mechanical and Density Functional Theory Calculations: pKa of the Cytosine N3 in the Intermediates and Transition States of the Reaction

  1998cited by this paper
• Short, Strong Hydrogen Bonds in the Gas Phase and in Solution: Theoretical Exploration of pKa Matching and Environmental Effects on the Strengths of Hydrogen Bonds and Their Potential Roles in Enzymatic Catalysis

  1998cited by this paper
• PREDICTION OF THE PKA OF CARBOXYLIC ACIDS USING THE AB INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF

  1998cited by this paper
• pKa Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the Solvent

  1997cited by this paper
• Incorporating solvation effects into density functional theory: Calculation of absolute acidities

  1997cited by this paper
• PARAMETRIZED MODEL FOR AQUEOUS FREE ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS

  1997cited by this paper
• A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

  1997cited by this paper
• Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous Solvent

  1997cited by this paper
• A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

  1997cited by this paper
• Quantitation of the pD Dependent Thermodynamics of the N ⇄ S Pseudorotational Equilibrium of the Pentofuranose Moiety in Nucleosides Gives a Direct Measurement of the Strength of the Tunable Anomeric Effect and the pKa of the Nucleobase†

  1996cited by this paper
• Hybrid QM/MM Simulations Yield the Ground and Excited State pKa Difference: Phenol in Aqueous Solution

  1996cited by this paper
• Ab Initio Quantum Mechanical Study on the Origin of the pK(a) Differences of the Proton Sponges 1,8-Bis(dimethylamino)naphthalene, 1,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene, 1,6-Dimethyl-1,6-diazacyclodecane, and 1,6-Diazabicyclo[4.4.4]tetradecane.

  1996cited by this paper
• Ab initio study of solvated molecules: A new implementation of the polarizable continuum model

  1996cited by this paper
• Prediction of pKa Shifts without Truncation of Electrostatic Interactions: An Explicit Solvent Calculation for Succinic Acid

  1996cited by this paper
• Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory

  1996cited by this paper
• Determination of the pKa of Ethyl Acetate: Brønsted Correlation for Deprotonation of a Simple Oxygen Ester in Aqueous Solution

  1996cited by this paper
• MODELLING PKA OF CARBOXYLIC ACIDS AND CHLORINATED PHENOLS

  1996cited by this paper
• A complete basis set model chemistry. V. Extensions to six or more heavy atoms

  1996cited by this paper
• ESTIMATION OF THE PKA FOR SOME HYDROCARBONS AND ALDEHYDES AND SOLVATION ENERGIES OF THE CORRESPONDING ANIONS

  1995cited by this paper
• A Comparison of Model Chemistries

  1995cited by this paper
• A complete basis set model chemistry. IV. An improved atomic pair natural orbital method

  1994cited by this paper
• Small Molecule pKa Prediction with Continuum Electrostatics Calculations

  1994cited by this paper
• ELECTROSTATIC INTERACTIONS IN ALIPHATIC DICARBOXYLIC ACIDS : A COMPUTATIONAL ROUTE TO THE DETERMINATION OF PKA SHIFTS

  1994cited by this paper
• General atomic and molecular electronic structure system

  1993cited by this paper
• Absolute pKa calculations with continuum dielectric methods

  1991cited by this paper
• Gaussian-2 theory for molecular energies of first- and second-row compounds

  1991cited by this paper
• A complete basis set model chemistry. III. The complete basis set‐quadratic configuration interaction family of methods

  1991cited by this paper
• A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms

  1991cited by this paper
• Gaussian‐1 theory of molecular energies for second‐row compounds

  1990cited by this paper
• Gas phase acidities of aliphatic carboxylic acids, based on measurements of proton transfer equilibria

  1989cited by this paper
• Gaussian‐1 theory: A general procedure for prediction of molecular energies

  1989cited by this paper
• A priori pKa calculations and the hydration of organic anions

  1989cited by this paper
• A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements

  1988cited by this paper
• Acidities of substituted acetic acids

  1988cited by this paper
• A priori calculations of pKa's for organic compounds in water. The pKa of ethane

  1987cited by this paper
• Ionization potentials and electron affinities in aqueous solution

  1986cited by this paper
• Solvation thermodynamics of nonionic solutes

  1984cited by this paper
• Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions

  1981cited by this paper
• Effects of the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas-phase acidities

  1981cited by this paper
• Summary of gas phase acidity measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A—H) and electron affinities EA(A)

  1978cited by this paper

• SO₂ capture pathways in amine-based desulfurization systems: A molecular-level theoretical study

  2026cites this paper
• Acidity of Atmospheric Waters Induces Enhanced H2O2 Production through Photosensitized Chemistry of Phenolic Substances

  2025cites this paper
• Ionic Liquid Driven Refined Functionalization of Graphene Oxide : An Insight via Combined Experiments and Theory

  2025cites this paper
• Investigation of Transformation Pathways of Polyfluoroalkyl Substances during Chlorine Disinfection

  2025cites this paper
• Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory

  2024cites this paper
• Impact of Intracellular Proteins on μ-Opioid Receptor Structure and Ligand Binding

  2024cites this paper
• In(III) pyridinecarboxylate complexes: Composition, solution equilibria estimation, bioevaluation and interactions with HSA.

  2024cites this paper
• First-Principles Investigation of Surface pKa and the Behavior of Acids at Aqueous–Metal Interfaces

  2024cites this paper
• Theoretical study of the methylprolithospermate's pKa in aqueous solution

  2024cites this paper
• Quantum-Chemical Calculation of Acidity Indices of Cu(II) Aqua Ions by the Density Functional Theory Method within the Framework of the Molecular-Continuum Model of Hydration

  2024cites this paper
• Evaluation of the pK's of Quinazoline Derivatives : Usage of Quantum Mechanical Based Descriptors

  2024cites this paper
• Estimation of thermodynamic and physicochemical properties of the alkali astatides: On the bond strength of molecular astatine (At2 ) and the hydration enthalpy of astatide (At- ).

  2024cites this paper
• Highly Hydrophilic ZIF-8 as a Carbonic Anhydrase Mimetic Catalyst for Promoting CO2 Absorption

  2023cites this paper
• Supramolecular Cocrystals of Dispiro-P3N3-Dicarboxylic Acid: Synthesis, Structural Characterization and Hirshfeld Surface Analysis

  2023cites this paper
• Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of pKa\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidema

  2023cites this paper
• Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors

  2022cites this paper
• Ultra selective and high-capacity dummy template molecular imprinted polymer to control quorum sensing and biofilm formation of Pseudomonas aeruginosa.

  2022cites this paper
• Experimental and theoretical calculation of pKa values of substituted-2,4,6-trinitrodiphenylamines

  2022cites this paper
• Hybrid discrete‐continuum solvation methods

  2020cites this paper
• Trends in pKa Values for polyprotic carboxylic acids

  2020cites this paper
• Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations

  2020cites this paper
• Theoretical Analysis for the Safe Form and Dosage of Amygdalin Product.

  2020cites this paper
• On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

  2020cites this paper
• Prediction of pKas of Late Transition‐Metal Hydrides via a QM/QM Approach

  2020cites this paper
• Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry ( MERCURY )

  2020cites this paper
• The intrinsic mechanism of catalytic oxidation of arsenite by hydroxyl-radicals in the H3AsO3-CO32-/HCO3--H2O system: A quantum-chemical examination.

  2019cites this paper
• Novel silicon super bases at DFT level of theory: effects of fused benzene rings on the basicity of 2,4,6-cycloheptatrienesilylene

  2019cites this paper
• Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-Acetoxy Derivative

  2019cites this paper
• Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide, an antioxidant compound from garlic

  2019cites this paper
• The Calculations of pKa Values of Selected Pyridinium and Its N-oxide Ions in Water and Acetonitrile.

  2019cites this paper
• Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge

  2018cites this paper
• Evaluation of Acid Dissociation Constants in DMSO and DMF by Quantum-Chemical Methods

  2018cites this paper
• Quantum chemical predictions of aqueous p Ka values for OH groups of some α-hydroxycarboxylic acids based on ab initio and DFT calculations

  2018cites this paper
• Theoretical studies of the influence of protic and aprotic ionic liquids on the basicity of CaO as a solid base catalyst

  2018cites this paper
• Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value

  2018cites this paper
• An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge

  2018cites this paper
• Design, synthesis and multitarget biological profiling of second-generation anti-Alzheimer rhein-huprine hybrids.

  2017cites this paper
• Proton Transfer in Mixed Clusters of Methanesulfonic Acid, Methylamine, and Oxalic Acid: Implications for Atmospheric Particle Formation.

  2017cites this paper
• Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water.

  2017cites this paper
• Title The Role of Oxalic Acid in New Particle Formation from Methanesulfonic Acid , Methylamine , and Water Permalink

  2017cites this paper
• Computational Modeling and Simulation of CO2 Capture by Aqueous Amines.

  2017cites this paper
• Catalyst Screening through Quantum Chemical Calculations and Microkinetic Modeling: Hydrolysis of Carbon Dioxide

  2017cites this paper
• Determination of acidic dissociation constant of L-serine and glycylserine in water using ab initio methods

  2017cites this paper
• Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical study.

  2017cites this paper
• The Role of Oxalic Acid in New Particle Formation from Methanesulfonic Acid, Methylamine, and Water.

  2017cites this paper
• Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model.

  2017cites this paper
• Thermodynamic Parameters Including Acid Dissociation Constants for Bromochlorophenols (BCPs)

  2016cites this paper
• Studies on the Decomposition of Selected Brominated Flame Retardants (BFRs) and Formation of Polybrominated Dibenzo-p-dioxins and Dibenzofurans (PBDD/Fs) and Mixed Halogenated Dibenzo-p-dioxins and Dibenzofurans (PXDD/Fs)

  2016cites this paper
• Origin of Acid-Base Catalytic Effects on Formaldehyde Hydration.

  2016cites this paper
• Complexation of Nickel Ions by Boric Acid or (Poly)borates

  2016cites this paper
• Competition reaction-based prediction of polyamines’ stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet)

  2016cites this paper
• Postcombustion CO2 Capture Solvent Characterization Employing the Explicit Solvation Shell Model and Continuum Solvation Models.

  2016cites this paper
• Interacting quantum fragments‐rooted preorganized‐interacting fragments attributed relative molecular stability of the BeII complexes of nitrilotriacetic acid and nitrilotri‐3‐propionic acid

  2016cites this paper
• Overlooked persistent and bioaccumulative pollutants in Lake Geneva

  2015cites this paper
• Inclusion compounds based on nickel(II) dimethylglyoxymate and cucurbit[8]uril: A quantum chemical prediction of the structure and thermodynamic parameters of formation

  2015cites this paper
• Insights into the mechanism and catalysis of oxime coupling chemistry at physiological pH.

  2015cites this paper
• Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: quantum chemical insights into a bromide-catalyzed pathway.

  2015cites this paper
• Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen

  2015cites this paper
• Correction: Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation.

  2015cites this paper
• Toward an Understanding of the Oxidation Process of Methionine Enkephalin: A Combined Electrochemistry, Quantum Chemistry and Quantum Chemical Topology Analysis.

  2015cites this paper
• Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

  2015cites this paper
• Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions

  2015cites this paper
• Inclusion compound based on Bis(ethylenediamine)copper(II) complex and cucurbit[8]uril: Quantum chemical prediction for structure and formation thermodynamic parameters

  2015cites this paper
• Computational estimation of pKa values

  2015cites this paper
• Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

  2014cites this paper
• Prediction of acidity constants of some important selenium oxoacids in aqueous solution by computational techniques

  2014cites this paper
• Acidity constants and its dependence on solvent selection from first-principles calculations using cluster-continuum models

  2014cites this paper
• Excellent response of the DFT study to the calculations of accurate relative pKa value of different benzo-substituted quinuclidines

  2014cites this paper
• An empirical model for gas phase acidity and basicity estimation

  2014cites this paper
• Insights into the Relationship of Catalytic Activity and Structure: A Comparison Study of Three Carbonic Anhydrase Mimics

  2014cites this paper
• Free energy landscape for glucose condensation and dehydration reactions in dimethyl sulfoxide and the effects of solvent.

  2014cites this paper
• Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step

  2014cites this paper
• Pressure induced speciation changes in the aqueous Al³⁺ system.

  2014cites this paper
• Role of Deprotonation Free Energies in pKa Prediction and Molecule Ranking.

  2014cites this paper
• Insight into the acidic behavior of oxazolidin-2-one, its thione and selone analogs through computational techniques

  2014cites this paper
• Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa.

  2014cites this paper
• Comparison of Equilibrium Constants of Various Reactions Involved in Amines and Amino Acid Solvents for CO2 Absorption

  2014cites this paper
• 3-Carboxybenzophenone (3-CB) as an efficient sensitizer in the photooxidation of methionyl-leucine in aqueous solutions: Spectral, kinetic and acid–base properties of 3-CB derived transients

  2014cites this paper
• Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: A theoretical study

  2014cites this paper
• Boron Functionalization and Unusual B–C Bond Activation in Rhodium(III) and Iridium(III) Complexes with Diphenylbis(pyrazolylborate) Ligands (Ph2Bp)

  2013cites this paper
• Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study

  2013cites this paper
• Acidity constants of some sulfur oxoacids in aqueous solution using CCSD and MP2 methods.

  2013cites this paper
• Direct absolute pKa predictions and proton transfer mechanisms of small molecules in aqueous solution by QM/MM-MD.

  2013cites this paper
• Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds.

  2013cites this paper
• Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations.

  2013cites this paper
• Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

  2013cites this paper
• Mechanistic comparison of saccharide depolymerization catalyzed by dicarboxylic acids and glycosidases

  2013cites this paper
• Part I: The confluence of steric and electronic effects in N-heterocyclic carbene-catalyzed processes. Part II: Studies toward the asymmetric oxidative coupling of phenols

  2013cites this paper
• Li+ speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring

  2013cites this paper
• DRASTIC INFLUENCE OF BORON ATOM ON THE ACIDITY OF ALCOHOL IN BOTH GAS PHASE AND SOLUTION PHASE, A DFT STUDY

  2013cites this paper
• Isodesmic reaction for pKa calculations of common organic molecules

  2013cites this paper
• Desarrollo de m etodos de propagador para el estudio de procesos de ionizaci on molecular empleando la metodolog a del orbital nuclear molecular y su implementaci on en el paquete computacional LOWDIN

  2013cites this paper
• A generalized any-particle propagator theory: prediction of proton affinities and acidity properties with the proton propagator.

  2013cites this paper
• Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and pKa Determination of Amino Acids.

  2013cites this paper
• Defined-sector explicit solvent in the continuum model approach for computational prediction of pK a

  2012cites this paper
• Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations.

  2012cites this paper
• Kinetics and Dissociation Constants (pKa) of Polyamines of Importance in Post-Combustion Carbon Dioxide (CO2) Capture Studies

  2012cites this paper
• Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

  2012cites this paper
• Density functional theoretical study of pKa of RCOOH (RH, CH3, and C2H5) using the combination of the extended clusters‐continuum model

  2012cites this paper
• Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.

  2012cites this paper