The molecular, electronic structures and IR and Raman spectra of metal-free, N,N′-dideuterio, and magnesium tetra-2,3-pyrazino-porphyrazines: Density functional calculations

Zhongqiang Liu, Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPyPzH2), N,N′-dideuterio (TPyPzD2), and magnesium (TPyPzMg) tetra-2,3-pyrazino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison among the different molecules, including tetra-2,3-pyridino-porphyrazine (TPdPzH2), phthalocyanine (H2Pc) compounds, for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on these properties of these compounds is discussed. The IR and Raman frequencies and intensities for the three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the N-H, N-M, and pyrazine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The isotope effect of D atoms are also discussed.

Original languageEnglish (US)
Pages (from-to)447-459
Number of pages13
JournalVibrational Spectroscopy
Volume43
Issue number2
DOIs
StatePublished - Mar 11 2007

Keywords

  • DFT method
  • Electronic structure
  • IR and Raman spectra
  • Molecular structure
  • Tetra-2,3-pyrazino-porphyrazine

ASJC Scopus subject areas

  • Spectroscopy

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