Correlations between the solvent hydrogen bond acceptor parameter β and the calculated molecular electrostatic potential

Jane S. Murray, Shoba Ranganathan, Peter Politzer

Research output: Contribution to journalArticleResearchpeer-review

Abstract

We have shown that there exist good correlations between the solvatochromic hydrogen bond acceptor parameter β nd Vmin for four series of oxygen and/or nitrogen-containing molecules. Our results confirm that the calculated electrostatic potential, which refers to the gas-phase molecule, can be quantitatively related to its ability in solution to accept a proton in a solute to solvent hydrogen bond. The fact that different families of compounds must be treated separately indicates of course that other factors are important as well.

LanguageEnglish
Pages3734-3737
Number of pages4
JournalJournal of Organic Chemistry
Volume56
Issue number11
Publication statusPublished - 1991
Externally publishedYes

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Electrostatics
Hydrogen bonds
Molecules
Protons
Nitrogen
Gases
Oxygen

Cite this

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Correlations between the solvent hydrogen bond acceptor parameter β and the calculated molecular electrostatic potential. / Murray, Jane S.; Ranganathan, Shoba; Politzer, Peter.

In: Journal of Organic Chemistry, Vol. 56, No. 11, 1991, p. 3734-3737.

Research output: Contribution to journalArticleResearchpeer-review

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