Ab initioMO calculations on the acidities of water and methanol, and hydrogen bond energies of the conjugate ions with a water molecule
- 1 August 1984
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 5 (4) , 374-380
- https://doi.org/10.1002/jcc.540050415
Abstract
No abstract availableKeywords
This publication has 52 references indexed in Scilit:
- Ab initio computation of the enthalpies of some gas-phase hydration reactionsThe Journal of Physical Chemistry, 1983
- Theoretical consideration on the aqueous solvation effect in the proton transfer reaction: NH4++OH2=NH3+OH3+.Journal of the Mass Spectrometry Society of Japan, 1982
- Efficient and accurate calculation of anion proton affinitiesJournal of the American Chemical Society, 1981
- Ab initio studies of RO− … HOR′ complexes. Solvent effects on the relative acidities of water and methanolJournal of Computational Chemistry, 1981
- A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals X-NH2, X-OH, and X-F and the anions X-NH− and X-O−Journal of Computational Chemistry, 1980
- Scale of acidities in the gas phase from methanol to phenolJournal of the American Chemical Society, 1979
- SCF-CI studies of the equilibrium structure and the proton transfer barrier H3O 2 ?Theoretical Chemistry Accounts, 1976
- Near-molecular Hartree-Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+The Journal of Chemical Physics, 1973
- Positive and negative ion-molecule reactions and the proton affinity of ethyl nitrateJournal of the American Chemical Society, 1970
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934