Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10- dihydrophenazine. A quantum chemical DFT study

Nurbosyn U. Zhanpeisov, Akira Sugimoto, Kazuhiko Mizuno, Masakazu Anpo, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.

Original languageEnglish
Pages (from-to)149-153
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume592
Issue number1-3
DOIs
Publication statusPublished - 2002 Sep 13
Externally publishedYes

Keywords

  • Density functional theory calculations
  • Dihydrophenazine derivatives
  • Thermal instability

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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