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http://dx.doi.org/10.5012/bkcs.2007.28.11.2069

Simulation of 27Al MQMAS NMR Spectra of Mordenites Using Point Charge Model with First Layer Only and Multiple Layers of Atoms  

Chae, Seen-Ae (Analysis Research Division, Daegu Center, Korea Basic Science Institute)
Han, Oc-Hee (Analysis Research Division, Daegu Center, Korea Basic Science Institute)
Lee, Sang-Yeon (Department of Applied Chemistry, Kyungpook National University)
Publication Information
Bulletin of the Korean Chemical Society / v.28, no.11, 2007 , pp. 2069-2074 More about this Journal
Abstract
The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.
Keywords
$^{27}Al$ MQMAS; Solid-state NMR; Mordenite; Point charge model; Si/Al ratio;
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