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International Journal of Quantum Chemistry
Article . 1979 . Peer-reviewed
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https://dx.doi.org/10.1002/qua...
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Torsional isomerization of biologically active bicyclic molecules

descriptionPublicationkeyboard_double_arrow_right Article 01 Oct 1979 English Publisher:WileyJournal:International Journal of Quantum Chemistry, volume 16, pages 839-845 (issn: 0020-7608, eissn: 1097-461X, Copyright policy )
Authors: Adolph B. Bolotin; Victor A. Bolotin; Victoria L. Gineityte;

doi: 10.1002/qua.560160416

Torsional isomerization of biologically active bicyclic molecules

Abstract

AbstractRotational 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 (CNDO/2) and experimental dipole moment. It was also found from the correlation between the theoretical and experimental UV spectra. It is shown that there is an explicit dependence of the results upon the distance between heteroatoms (PPP/CI). It has been found that the CNDO/CI method correctly predicts the value of the rotational angles and their sequence in bipyridines.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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