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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

12 Issues per year

IMPACT FACTOR 2016: 0.631

CiteScore 2017: 0.68

SCImago Journal Rank (SJR) 2017: 0.277
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Volume 28, Issue 7-8



Theoretical Studies on the Preferred Conformation and Electronic Structure

V. Galasso / M. Milun / N. Trinajstić
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/znb-1973-7-815

The most probable conformation of the isomeric thienylpyrroles has been investigated using the HOFFMANN’S variant of the Extended HÜCKEL Theory. Planar syn conformation is predicted slightly more stable than anti for 2,2′-, 2,3′-, and 3,2′-isomers, while the 3,3′-isomer is predicted to have anti conformation slightly more stable than syn. For the two energetically most favourable conformations of each molecule the charge distribution and dipole moment have been calculated using the CNDO/2 method. The relative stability of these compounds has been also discussed.

Keywords: HÜCKEL theory; thienylpyrroles; electronic structure; conformation

About the article

Received: 1973-03-01

Published Online: 2014-06-02

Published in Print: 1973-08-01

Citation Information: Zeitschrift für Naturforschung B, Volume 28, Issue 7-8, Pages 464–467, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-1973-7-815.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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