DFT, CBS‐Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C1–C4)
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- Type
- article
- Published
- 2013-06-15
- Cited by
- 36
- References
- 37
- OpenAlex
- https://openalex.org/W1968012166
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:93804477
Keywords
Propanoic acid, Chemistry, Formic acid, Proton affinity, Acetic acid
References
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- Proton affinity measurements using ion mobility spectrometry
- Photoelectron spectroscopy of simple amides and carboxylic acids
- A complete basis set model chemistry. VII. Use of the minimum population localization method
- Heat of formation for the formyl cation by photoionization mass spectrometry.
- Metastable ion studies. XII—Molecular and fragment ion structures for isomeric C4H6O2 acids
- Heats of Formation of CHO+ and C3H3+ by Photoionization
- Gaussian‐1 theory: A general procedure for prediction of molecular energies
- Atomic and molecular electron affinities: photoelectron experiments and theoretical computations.
- An analysis of the infrared and Raman spectra of the formic acid dimer (HCOOH)2
- Gaussian-2 theory for molecular energies of first- and second-row compounds
- Lone pair orbitals and their interactions studied by photoelectron spectroscopy. I. Carboxylic acids and their derivatives
- Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules
- Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
- Gaussian-4 theory using reduced order perturbation theory.
- Gaussian-3 (G3) theory for molecules containing first and second-row atoms
- 1:2 Formic Acid/Acetylene Complexes: Ab Initio and Matrix Isolation Studies of Weakly Interacting Systems
- Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
Cited by
- Reduction of CO2 to methanol catalyzed by a biomimetic organo-hydride produced from pyridine.
- Investigation of ion cluster formation in a pulsed ion mobility spectrometer operating in the negative mode
- Theoretical study on the isomerization and tautomerism in barbituric acid
- DFT study on the isomerization in vitamin B6
- A density functional theory study on lewis acid‐catalyzed transesterification of β‐oxodithioesters
- Theoretical study on the mechanism and kinetics of atmospheric reactions CnH2n+2 + NH2 (n = 1–3)
- DFT study on the isomerization and tautomerism in vitamins B3 (niacin), B5 (pantothenic acid) and B7 (biotin)
- G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines
- Probing Protein Structure and Folding in the Gas Phase by Electron Capture Dissociation
- Radiation-induced transformations of matrix-isolated formic acid: evidence for the HCOOH → HOCO + H channel.
- Experimental versus Calculated Proton Affinities for Aromatic Carboxylic Acid Anions and Related Phenide Ions.
- Screening Constitutional Isomers of C3H2O2 for Thermodynamic Properties Obtained from Systematic Electron Structure Calculations
- Complex internal rearrangement processes triggered by electron transfer to acetic acid
- Proton affinities of hydrated molecules
- Effect of the Number of Methyl Groups on the Cation Affinity of Oxygen, Nitrogen, and Phosphorus Sites of Lewis Bases.
- Unusual H/D isotope effect in isomerization and keto–enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions
- Controlling the Redox Properties of Organic Catalysts and Organic Photocatalysts -- CO2 Reduction by Renewable Organo-Hydrides and Photocatalyzed Polymerization using Visible Light
- Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-Dihydropyridine Using Plasmon-Facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective
- Directionality of Cation/Molecule Bonding in Lewis Bases Containing the Carbonyl Group.
- Relationship between proton affinities and structures of proton-bound dimers
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