NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: Density functional calculations

Xianxi Zhang, Nagao Kobayashi, Jianzhuang Jiang

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

Nuclear magnetic shielding tensors of porphine have been calculated at density functional B3LYP and PBE level using the gauge independent atomic orbital (GIAO) method. The geometries used were optimized using the 6-31G(d) basis set and the NMR calculations were performed using 6-31G(d) and 6-311G(d,p) basis sets, respectively. The calculated NMR shielding tensors and chemical shifts of porphine are compared with previous calculations as well as experimental data and satisfying results are obtained. Further NMR calculations are extended to metal-free and metallo-porphyrazine, -phthalocyanine, and -naphthalocyanine for the first time and the results are compared with experimental data available. The chemical shifts of the atoms in these compounds are assigned according to the experimental data available.

Original languageEnglish
Pages (from-to)526-531
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume64
Issue number2
DOIs
Publication statusPublished - 2006 May 15

Keywords

  • DFT method
  • NMR spectra
  • Naphthalocyanine
  • Phthalocyanine
  • Porphine
  • Porphyrazine

ASJC Scopus subject areas

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

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