Abstract
Based on a detailed study of the electron density distribution function in pentaerythrityltetraammonium tetranitrate, reconstructed from high resolution X-ray diffraction data, the effect of unusual (from the standpoint of electrostatic considerations) anion—anion contacts on the charge distribution in the crystal was analyzed. Interactions between the likely charged species can cause a significant redistribution of the charge density over the anionic (cationic) sublattice and, as a result, significantly affect the strength of conventional cation—anion bonds.
Similar content being viewed by others
References
Y. S. Chen, A. I. Stash, A. A. Pinkerton, Acta Crystallogr. B, 2007, 63, 309.
A. Meents, B. Dittrich, S. K. J. Johnas, V. Thome, E. F. Weckert, Acta Crystallogr. B, 2008, 64, 42.
Energetic Materials. Part 2. Detonation, Combustion, Eds P. Politzer, J. S. Murray, Elsevier, New Orleans, 2003.
D. Braga, F. Grepioni, J. J. Novoa, Chem. Commun., 1998, 1959.
K. Muller-Dethlefs, P. Hobza, T. Reschel, Chem. Rev., 2000, 100, 143.
Y. V. Nelyubina, M. Y. Antipin, K. A. Lyssenko, J. Phys. Chem., 2009, 113, 3615.
R. F. W. Bader, Atoms in Molecules. A Quantum Theory, Clarendron Press, Oxford, 1990.
V. G. Tsirelson, R. P. Ozerov, Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry, IOP Publishing Ltd., Bristol—Philadelphia, 1996.
E. Munoz, A. M. Benito, L. C. Estepa, J. Fernandez, Y. Maniette, M. T. Martinez, G. F. de la Fuente, H. Liu, C. M. Silva, E. A. Macedo, E. Espinosa, E. Molins, C. Lecomte, Chem. Phys. Lett., 1998, 285, 170.
E. Espinosa, I. Alkorta, I. Rozas, J. Elguero, E. Molins, Chem. Phys. Lett., 2001, 336, 457.
A. M. Pendas, A. Costales, V. Luana, J. Phys. Chem. B, 1998, 102, 6937.
V. Luana, A. Costales, A. M. Pendas, M. Florez, V. M. G. Fernandez, Solid State Commun., 1997, 104, 47.
V. Luana, A. Costales, A. M. Pendas, Phys. Rev. B, 1997, 55, 4285.
V. Tsirelson, Y. Abramov, V. Zavodnik, A. Stash, E. Belokoneva, J. Stahn, U. Pietsch, D. Feil, Struct. Chem., 1998, 9, 249.
Y. V. Nelyubina, M. Y. Antipin, K. A. Lyssenko, J. Phys. Chem. A, 2007, 111, 1091.
Y. V. Nelyubina, K. A. Lyssenko, D. G. Golovanov, M. Y. Antipin, Cryst. Eng. Commun., 2007, 9, 991.
Y. V. Nelyubina, K. A. Lyssenko, R. G. Kostyanovsky, D. A. Bakulin, M. Y. Antipin, Mendeleev Commun., 2008, 18, 29.
Yu. V. Nelyubina, K. A. Lyssenko, M. Yu. Antipin, Kristallografiya, 2008, 53, 192 [Crystallogr. Repts (Engl. Transl.), 2008, 53].
Yu. V. Nelyubina, K. A. Lyssenko, A. S. Sigachev, M. Yu. Antipin, A. N. Kravchenko, Izv. Akad. Nauk, Ser. Khim., 2006, 387 [Russ. Chem. Bull., Int. Ed., 2006, 55, 399].
Y. Oyumi, T. B. Brill, A. L. Rheingold, C. Lowema, J. Phys. Chem., 1985, 89, 2309.
D. Cremer, E. Kraka, Croat. Chim. Acta, 1984, 57, 1259.
M. Meot-Ner, Chem. Rev., 2005, 105, 213.
I. Rozas, P. E. Kruger, J. Chem. Theory Comput., 2005, 1, 1055.
A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev., 1988, 88, 899.
G. M. Sheldrick, SHELXTL v. 5.10, Structure Determination Software Suit, Bruker AXS, Madison, Wisconsin, USA, 1998.
N. K. Hansen, P. Coppens, Acta Crystallogr. A, 1978, 34, 909.
T. S. Koritsansky, S. T. Howar, T. Richter, P. R. Mallinson, Z. Su, N. K. Hansen, XD, a Computer Program Package for Multipole Refinement and Analysis of Charge Densities from X-ray Diffraction Data, Free University of Berlin, Berlin, 1995.
F. L. Hirshfeld, Acta Crystallogr. A, 1976, 32, 239.
D. A. Kirzhnits, Yu. E. Lozovik, G. V. Shpatakovskaya, Usp. Fiz. Nauk, 1975, 117, 3 [Sov. Phys-Usp. (Engl. Transl.), 1975, 18, 649].
A. Stash, V. Tsirelson, J. Appl. Crystallogr., 2002, 35, 371. Received September 25, 2008; in revised form Jamuary 27, 2009
Author information
Authors and Affiliations
Corresponding author
Additional information
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 735–741, April, 2009.
Rights and permissions
About this article
Cite this article
Nelyubina, Y.V., Antipin, M.Y. & Lyssenko, K.A. Interactions between nitrate ions and their effect on charge redistribution in pentaerythrityltetraammonium tetranitrate crystal. Russ Chem Bull 58, 751–757 (2009). https://doi.org/10.1007/s11172-009-0090-7
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11172-009-0090-7