Theoretical considerations of the conformation of thionin-proton complexes

N. Marek, S. Kunsági-Máté, Klára Szabó

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The conformation of thionin (Th) and thionin-proton complexes (ThH+, ThH22+ ThH33+ were studied using the semiempirical MINDO/3 method. In the ground state of the molecule, the rotational barrier of the amino group is 0.2 eV. The molecule is broken along the NS axis; the angle between the two parts of the molecule is 14°. After the first protonation step, the conformation of the molecule is symmetric. The mirror symmetry is damaged after the second protonation step. The rotational barrier of the amino group increases significantly (up to 0.61 eV in case of the triscomplex).

Original languageEnglish
Pages (from-to)187-190
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume315
Issue numberC
DOIs
Publication statusPublished - Dec 10 1994

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Thionins
Conformations
Protons
Molecules
protons
Protonation
molecules
Ground state
Mirrors
mirrors
ground state
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical considerations of the conformation of thionin-proton complexes. / Marek, N.; Kunsági-Máté, S.; Szabó, Klára.

In: Journal of Molecular Structure: THEOCHEM, Vol. 315, No. C, 10.12.1994, p. 187-190.

Research output: Contribution to journalArticle

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