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

Handle URI:
http://hdl.handle.net/10754/561447
Title:
Solid-state 27Al nuclear magnetic resonance investigation of three aluminum-centered dyes
Authors:
Mroué, Kamal H.; Emwas, Abdul-Hamid M.; Power, William P.
Abstract:
We report the first solid-state 27Al 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)4Cl (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 27Al 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 27Al site were determined from spectral simulations, with quadrupolar coupling constants (CQ) ranging from 5.40 to 10.0 MHz and asymmetry parameters (η) 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 27Al 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.
KAUST Department:
Advanced Nanofabrication, Imaging and Characterization Core Lab
Publisher:
Canadian Science Publishing
Journal:
Canadian Journal of Chemistry
Issue Date:
Feb-2010
DOI:
10.1139/V09-155
Type:
Article
ISSN:
00084042
Appears in Collections:
Articles; Advanced Nanofabrication, Imaging and Characterization Core Lab

Full metadata record

DC FieldValue Language
dc.contributor.authorMroué, Kamal H.en
dc.contributor.authorEmwas, Abdul-Hamid M.en
dc.contributor.authorPower, William P.en
dc.date.accessioned2015-08-02T09:11:34Zen
dc.date.available2015-08-02T09:11:34Zen
dc.date.issued2010-02en
dc.identifier.issn00084042en
dc.identifier.doi10.1139/V09-155en
dc.identifier.urihttp://hdl.handle.net/10754/561447en
dc.description.abstractWe report the first solid-state 27Al 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)4Cl (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 27Al 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 27Al site were determined from spectral simulations, with quadrupolar coupling constants (CQ) ranging from 5.40 to 10.0 MHz and asymmetry parameters (η) 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 27Al 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.en
dc.publisherCanadian Science Publishingen
dc.subjectAluminum chemical shift anisotropyen
dc.subjectAluminum phthalocyanine dyesen
dc.subjectElectric field gradient tensoren
dc.subjectQuantum chemical calculationsen
dc.subjectSolid-state 27Al NMRen
dc.titleSolid-state 27Al nuclear magnetic resonance investigation of three aluminum-centered dyesen
dc.typeArticleen
dc.contributor.departmentAdvanced Nanofabrication, Imaging and Characterization Core Laben
dc.identifier.journalCanadian Journal of Chemistryen
dc.contributor.institutionDepartment of Chemistry, University of Waterloo, 200 University Ave. West, Waterloo, ON N2L 3G1, Canadaen
kaust.authorEmwas, Abdul-Hamid M.en
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.