Int. J. Mol. Sci. 2002, 3(8), 858-872; doi:10.3390/i3080858
Article

15N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides

Karen L. Anderson 1,* email, Lawrence H. Merwin 1 , William S. Wilson 2  and Julio C. Facelli 3,* email
1 Naval Air Warfare Center Weapons Division, China Lake CA 93555-6001, USA 2 Current Address: Weapons Systems Division, Defence Science & Technology Organisation, Edinburgh SA, 5111, Australia 3 Center for High Performance Computing, University of Utah, Salt Lake City, UT 84112-0190, USA
* Authors to whom correspondence should be addressed.
Received: 22 November 2001 / Accepted: 3 May 2002 / Published: 31 August 2002
(This article belongs to the Special Issue Recent Advances in Nuclear Magnetic Shielding Theory)
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Abstract: Solid state 15N NMR chemical shift measurements have been performed on a series of nitro- and amino-substituted nitrogen-containing heterocycles that are of interest as potential new insensitive explosives. Due to low solubilities, many of these compounds are not amenable to study by solution state methods. Theoretical calculations of 15N chemical shift parameters have been performed on the structures of interest and are reported herein. The calculated and experimental values are in good agreement. The use of a model that includes intermolecular effects and allows the proton positions of the nearest neighbors to be optimized leads to the best agreement between calculated and experimental values. The theoretical models accurately predict the effects of nitro and amino substituents on ringnitrogen chemical shifts, explaining a seeming reversal in trend that is noted in the pyridine and pyridine-1-oxide chemical shifts of the highly substituted compounds.
Keywords: Nitrogen-15 solid state NMR; Nitrogen-15 chemical shielding calculations; Aminonitropyridines; Aminonitropyrimidines; Intermolecular effects

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MDPI and ACS Style

Anderson, K.L.; Merwin, L.H.; Wilson, W.S.; Facelli, J.C. 15N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides. Int. J. Mol. Sci. 2002, 3, 858-872.

AMA Style

Anderson KL, Merwin LH, Wilson WS, Facelli JC. 15N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides. International Journal of Molecular Sciences. 2002; 3(8):858-872.

Chicago/Turabian Style

Anderson, Karen L.; Merwin, Lawrence H.; Wilson, William S.; Facelli, Julio C. 2002. "15N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides." Int. J. Mol. Sci. 3, no. 8: 858-872.

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