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Hydrogen bonding in simple π‐electron systems I. Pyridinium–pyridine
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.560020103
Subject(s) - pyridinium , electron , pyridine , hydrogen bond , chemistry , hydrogen atom , simple (philosophy) , hydrogen , work (physics) , bond order , computational chemistry , potential energy , atom (system on chip) , atomic physics , chemical physics , molecule , thermodynamics , bond length , physics , quantum mechanics , computer science , organic chemistry , group (periodic table) , philosophy , epistemology , embedded system
In this work, the application of the Pariser–Parr–Pople scheme to hydrogen‐bonded systems containing π electrons has been examined. The potential energy curves for the movement of the hydrogen atom in the bond have been calculated, and the reliability of the results obtained from this method, applied in this manner, have been discussed.