General Definition of Valence Delta-Values for Molecular Connectivity

□ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valenc...

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Veröffentlicht in:Journal of pharmaceutical sciences 1983-10, Vol.72 (10), p.1170-1173
Hauptverfasser: Kier, Lemont B., Hall, Lowell H.
Format: Artikel
Sprache:eng
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Zusammenfassung:□ The molecular connectivity valence delta-values have been defined in terms of the count of nonhydrogen valence electrons on a valence-state atom as screened from the nucleus by the core electrons. The core is defined as the nonvalence electrons minus 1. This general definition expresses the valence delta-values for second and third quantum level atoms and halogens. Valence delta-values have been derived for higher oxidation states of sulfur and phosphorus. The internal consistency of these delta-values is tested by their ability to closely correlate molar refraction values with 1χν. It is found that a second variable, the count of the number of a hydrogen atoms, greatly increases the quality of the correlation. Some biological SAR applications reveal the general utility of these findings.
ISSN:0022-3549
1520-6017
DOI:10.1002/jps.2600721016