Complex Study of Electronic States and Spectra of 3-Nitroformazans

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Abstract

A theoretical and experimental study of electronic states and the absorption spectra of 3-nitroformazan molecules was conducted. The results of the study show that the first electron transition is σ→π-transition, and the second one is π→π-transition. The energies of the transitions calculated using methods RI-CC2 and TDDFT correlate well with the experimental measurements. The dependence of the first electron transition wavenumber on the degree of electron donating and accepting of substitutituents was studied using empirical constants. High correlation between the constants of Hammett, Braun, and wavenumbers (TDDFT) of the first electron transition shows that the description of electronic states of the studied 3-nitroformazans is correct.

Original languageEnglish
Pages (from-to)197-203
Number of pages7
JournalRussian Physics Journal
Volume59
Issue number2
DOIs
Publication statusPublished - 1 Jun 2016

Keywords

  • 3-nitroformazans
  • ab initio
  • Braun constants
  • formazans
  • RI-CC2

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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