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Quantitative structure–property relationships in the pyridine series

Quantitative structure–property relationships in the pyridine series By means of the MNDO, AM1, and PM3 methods, standard heats of formation, entropies, ionization potentials, and molecular dipole moments of the pyridine series compounds have been computed. The information on the experimental values of the above quantities has been systematized. Linear dependencies allowing a priori evaluation of thermodynamic and molecular characteristics of pyridines have been stated. Correlations of the 2,2′‐bipyridines pKa values for aqueous solutions with the gaseous‐phase proton affinities have been found. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:229–241, 2002; Published online in Wiley Interscience (www.interscience.wiley.com). DOI 10.1002/hc.10013 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Heteroatom Chemistry Wiley

Quantitative structure–property relationships in the pyridine series

Heteroatom Chemistry , Volume 13 (3) – Jan 1, 2002

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References (39)

Publisher
Wiley
Copyright
Copyright © 2002 Wiley Periodicals, Inc.
ISSN
1042-7163
eISSN
1098-1071
DOI
10.1002/hc.10013
Publisher site
See Article on Publisher Site

Abstract

By means of the MNDO, AM1, and PM3 methods, standard heats of formation, entropies, ionization potentials, and molecular dipole moments of the pyridine series compounds have been computed. The information on the experimental values of the above quantities has been systematized. Linear dependencies allowing a priori evaluation of thermodynamic and molecular characteristics of pyridines have been stated. Correlations of the 2,2′‐bipyridines pKa values for aqueous solutions with the gaseous‐phase proton affinities have been found. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:229–241, 2002; Published online in Wiley Interscience (www.interscience.wiley.com). DOI 10.1002/hc.10013

Journal

Heteroatom ChemistryWiley

Published: Jan 1, 2002

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