Infrared spectra of metal-free, N′,N-dideuterio, and magnesium porphyrins: Density functional calculations

Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

Infrared frequencies and intensities for the metal-free porphyrin (H 2Por), N′,N-dideuterio porphyrin (D2Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm -1 for metal-free porphyrin are also clearly interpreted.

Original languageEnglish (US)
Pages (from-to)2576-2583
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume61
Issue number11-12
DOIs
StatePublished - Sep 1 2005

Keywords

  • DFT method
  • IR spectra
  • Porphyrin

ASJC Scopus subject areas

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

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