Torsional isomerization of biologically active bicyclic molecules

Rotational isomerization of bipyridines C5H4NC5H4N was studied by CNDO/2, PPP/CI, and CNDO/CI methods. It is shown that CNDO/2 overestimates the angle of rotation ϕ between the pyridine rings ca. two times. The angle ϕ was determined for 2,2′‐bipyridine by means of correlation of the theoretical (C...

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Veröffentlicht in:	International journal of quantum chemistry 1979-10, Vol.16 (4), p.839-845
Hauptverfasser:	Bolotin, Adolph B., Bolotin, Victor A., Gineityte, Victoria L.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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