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Hydrogen bonding in simple π‐electron systems II. Pyridine–pyrrol
Author(s) -
Sabin John R.
Publication year - 1968
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560020104
Subject(s) - pyridine , chemistry , pyridinium , hydrogen bond , computational chemistry , observable , electron , simple (philosophy) , molecule , quantum mechanics , physics , organic chemistry , philosophy , epistemology
Previous work in this laboratory concerning the properties of hydrogen bonds in the base pairs of DNA [1–6] has led to considerable interest in the properties of hydrogen bonds in π‐electron systems. The first paper in this series [7] has investigated the usefulness of the LCAO – MO – SCF method and the Pariser–Parr–Pople approximation as applied to this problem, by calculation on the ideal pyridine–pyridinium complex. In this paper, a relation with experiment will be established by comparison of the results obtained from this method of calculation with the properties of the experimentally observable pyridine–pyrrol system.