4.1 Article

Solid-state 27Al nuclear magnetic resonance investigation of three aluminum-centered dyes

期刊

CANADIAN JOURNAL OF CHEMISTRY
卷 88, 期 2, 页码 111-123

出版社

CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-155

关键词

aluminum phthalocyanine dyes; solid-state Al-27 NMR; electric field gradient tensor; aluminum chemical shift anisotropy; quantum chemical calculations

资金

  1. Natural Sciences and Engineering Research Council (NSERC) of Canada
  2. Canada Foundation for Innovation
  3. Ontario Innovation Trust
  4. Recherche Quebec
  5. National Research Council Canada
  6. Bruker BioSpin

向作者/读者索取更多资源

We report the first solid-state Al-27 NMR study of three aluminum phthalocyanine dyes: aluminum phthalocyanine chloride, AlPcCl (1); aluminum-1,8,15,22-tetrakis(phenylthio)-29H,31H-phthalocyanine chloride, AlPc(SPh)(4)Cl (2); and aluminum-2,3-naphthalocyanine chloride, AlNcCl (3). Each of these compounds contains Al3+ ions coordinating to four nitrogen atoms and a chlorine atom. Solid-state Al-27 NMR spectra, including multiple-quantum magic-angle spinning (MQMAS) spectra and quadrupolar Carr-Purcell-Meiboom-Gill (QCPMG) spectra of stationary powdered samples have been acquired at multiple high magnetic field strengths (11.7, 14.1, and 21.1 T) to determine their composition and number of aluminum sites, which were analyzed to extract detailed information on the aluminum electric field gradient (EFG) and nuclear magnetic shielding tensors. The quadrupolar parameters for each Al-27 site were determined from spectral simulations, with quadrupolar coupling constants (C-Q) ranging from 5.40 to 10.0 MHz and asymmetry parameters (eta) ranging from 0.10 to 0.50, and compared well with the results of quantum chemical calculations of these tensors. We also report the largest Al-27 chemical shielding anisotropy (CSA), with a span of 120 +/- 10 ppm, observed directly in a solid material. The combination of MQMAS and computational predictions are used to interpret the presence of multiple aluminum sites in two of the three samples.

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