Towards clarifying the N-M vibrational nature of metallo-phthalocyanines: Infrared spectrum of phthalocyanine magnesium complex: Density functional calculations

Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

Infrared frequencies and intensities for the magnesium phthalocyanine complex MgPc have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the metal-nitrogen (N-M) vibrational bands in the IR spectrum have been made on the basis of comparison of the calculated data of MgPc with the experimental result and also with that of H2Pc. The empirical controversial assignment of the characteristic band at 886-919cm-1 for metallo-phthalocyanines is also clearly interpreted. Nevertheless, the previous assignments of N-H stretchings, in-plane bending (IPB) and out-of-plane bending (OPB) modes made based on the comparative calculation of H2Pc and D2Pc are confirmed again by the present research result.

Original languageEnglish (US)
Pages (from-to)2195-2200
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume60
Issue number10
DOIs
StatePublished - Aug 1 2004

Keywords

  • DFT method
  • IR spectra
  • Phthalocyanine

ASJC Scopus subject areas

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

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