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Tidey JP, Zhurov VV, Gianopoulos CG, et al. Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50. J Phys Chem A. 2017;121(46):8962-8972doi: 10.1021/acs.jpca.7b09367.
Tidey, J. P., Zhurov, V. V., Gianopoulos, C. G., Zhurova, E. A., & Pinkerton, A. A. (2017). Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50. The journal of physical chemistry. A, 121(46), 8962-8972. https://doi.org/10.1021/acs.jpca.7b09367
Tidey, Jeremiah P, et al. "Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50." The journal of physical chemistry. A vol. 121,46 (2017): 8962-8972. doi: https://doi.org/10.1021/acs.jpca.7b09367
Tidey JP, Zhurov VV, Gianopoulos CG, Zhurova EA, Pinkerton AA. Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50. J Phys Chem A. 2017 Nov 22;121(46):8962-8972. doi: 10.1021/acs.jpca.7b09367. Epub 2017 Nov 15. PMID: 29087718.
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J Phys Chem A. 2017 Nov 22;121(46):8962-8972. doi: 10.1021/acs.jpca.7b09367. Epub 2017 Nov 15.

Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50.

The journal of physical chemistry. A

Jeremiah P Tidey, Vladimir V Zhurov, Christopher G Gianopoulos, Elizabeth A Zhurova, A Alan Pinkerton

Affiliations

  1. University of Toledo , 2801 West Bancroft Street, Toledo, Ohio 43606, United States.

PMID: 29087718 DOI: 10.1021/acs.jpca.7b09367

Abstract

The intra- and intermolecular bonding in the known phase of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate, TKX-50, has been analyzed on the basis of the experimentally determined charge density distribution from high-resolution X-ray diffraction data obtained at 20 K. This was compared to the charge density obtained from DFT calculations with periodic boundary conditions using both direct calculations and derived structure factors. Results of topological analysis of the electron density corroborate that TKX-50 is best described as a layered structure linked primarily by a number of hydrogen bonds as well as by a variety of other interactions. Additional bonding interactions were identified, including a pair of equivalent 1,5-type intramolecular closed-shell interactions in the dianion. Refinement of anharmonic motion was shown to be essential for obtaining an adequate model, despite the low temperature of the study. Although generally unusual, the implementation of anharmonic refinement provided a significant improvement compared to harmonic refinement of both traditional and split-core multipole models.

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