NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density functional calculations

Xianxi Zhang, Zhongqiang Liu, Nagao Kobayashi, Jianzhuang Jiang

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Chemical shifts of some reduced symmetry peripheral fused-ring-substituted phthalocyanines, namely Zn3B1N, Zncis2B2N, Zntrans2B2N, Zn1B3N and Zn3B0N, have been calculated at density functional B3LYP level using the gauge-independent atomic orbital (GIAO) method. The geometries were optimized using the 6-31G(d) basis set and the following NMR calculations were performed using 6-31G(d) and 6-311G(d,p) basis sets, respectively. The calculated NMR shielding tensors and chemical shifts are compared with previous experimental results. The chemical shifts are assigned according to the calculated data and satisfying results are obtained. The NMR shielding tensor simulation of Zn3B0N has been raised as a significant theoretical topic.

Original languageEnglish
Pages (from-to)1135-1138
Number of pages4
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume67
Issue number3-4
DOIs
Publication statusPublished - 2007 Jul

Keywords

  • DFT method
  • Fused-ring-substituted phthalocyanine
  • NMR spectra

ASJC Scopus subject areas

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

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