Theoretical study of the conformational properties of 2,2′-bipyridine and its protonated base

Klára Szabó, S. Kunsági-Máté, Nándor Marek

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18 Citations (Scopus)

Abstract

The conformations of 2,2′-bipyridine (bipy) and protonated bipyridine (bipyH+) were calculated with the MINDO/3 method. The unprotonated base has trans conformation. The barrier to rotation for cis to trans transition is 2.14 kcal mol-1. In the case of the protonated bipyridine, the value of the total energy is highest in the φ = 90 ° position of the rings. The calculated properties of the structures were found to be very similar to the known experimental fluorescence results (J. Kotlicka and Z.R. Grabowski, J. Photochem., 11 (1979) 413).

Original languageEnglish
Pages (from-to)275-277
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume333
Issue number3
DOIs
Publication statusPublished - Apr 10 1995

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Conformations
Theoretical Models
Fluorescence
fluorescence
rings
energy

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

Theoretical study of the conformational properties of 2,2′-bipyridine and its protonated base. / Szabó, Klára; Kunsági-Máté, S.; Marek, Nándor.

In: Journal of Molecular Structure: THEOCHEM, Vol. 333, No. 3, 10.04.1995, p. 275-277.

Research output: Contribution to journalArticle

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