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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH2), N,N′-dideuterio (TPdPzD2), and magnesium (TPdPzMg) tetra-2,3-pyridino-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 between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the N{single bond}H, N{single bond}M, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH2 are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

Original languageEnglish (US)
Pages (from-to)467-480
Number of pages14
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume65
Issue number2
DOIs
StatePublished - Oct 1 2006

Keywords

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

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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