ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electron density at the pyridine nitrogen atom and the π-electron density of the pyridine ring were calculated by the CNDO/2-MO method assuming standard bond lengths and angles. The indices were found to correlate with the pKa values of pyridine derivatives and with the electronic substituent constants of the Hammett type. The correlations were best for four-substituted pyridines, making the routine CNDO/2-MO calculations useful for studies of quantitative relations between structure and biological activity of the compounds.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280206
