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2008 | 6 | 4 | 542-548
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Intermolecular interactions in 2,4-dinitrophenylhydrazine hydrochloride hydrate: X-ray structural and quantum mechanical study

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2,4-dinitrophenylhydrazine hydrochloride hydrate (I) was determined by X-ray crystallography, and the intermolecular interaction energies were calculated in terms of Natural Bond Orbital analysis. The asymmetric unit of (I) consists of a dinitrophenylhydrazinium cation, a chloride anion and a water molecule. The interatomic distances and angles in (I) show no unusual values. In the structure there are intermolecular N-H⊎⊎⊎O, N-H⊎⊎⊎Cl, O-H⊎⊎⊎Cl, C-H⊎⊎⊎O hydrogen bonds with bonding energy ranging form 16.03 to 0.76 kcal mol−1. These hydrogen bonds create the following N1 motifs: 6D, S(5), S(6), C(6), C(9). N1D motifs become infinite at the third level and are 2C 32(6), C 32(7). [...]

Physical description
1 - 12 - 2008
28 - 10 - 2008
  • Department of X-Ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 90-924, Łódź, Poland,
  • [1] G.A. Jeffrey, W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991)
  • [2] G.A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997)
  • [3] L.M. Epstein, E.S. Shubina, Coord. Chem. Rev. 231, 165 (2002)[Crossref]
  • [4] D. Payer, A. Comisso, A. Dmitriev, T. Strunskus, N. Lin, C. Woll, A. DeVita, J.V. Barth, K. Kern, Chem. Europ. J. 13, 3900 (2007)[Crossref]
  • [5] T. Schnabel, A. Srivastava, J. Vrabec, H. Hasse, J. Phys. Chem. B 111, 9871 (2007)[Crossref]
  • [6] N. M. Tonge, E.C. MacMahon, I. Pugliesi, M.C. Cockett, J. Chem. Phys. 126, 154319 (2007)[Crossref]
  • [7] C.J. Fecko, J.D. Eaves, J.J. Loparo, A. Tokmakoff, P. L. Geissler, Science 301, 1698 (2003)[Crossref]
  • [8] S.J. Suresh, J. Chem. Phys. 126, 204705 (2007)[Crossref]
  • [9] S.Z. Fisher, S. Anderson, R. Henning, K. Moffat, P. Langan, P. Thiyagarajand, A.J. Schultzd, Acta Crystallogr. D 63, 1178 (2007)[Crossref]
  • [10] K.H. Harmon, E. Nikolla, J. Mol. Struc. 657, 117 (2003)[Crossref]
  • [11] V. Villar, L. Irusta, M.J. Fernandez-Berridi, J.J. Iruin, M. Iriarte, L. Gargallo, D. Radic, Thermochimica acta 402, 209 (2003)
  • [12] Z. Lin, Coord. Chem. Rev. 251, 2280 (2007)[Crossref]
  • [13] G. Smith, U. D. Wermuth, P.C. Healy, J. White, Australian J. Chem. 60, 264 (2007)[Crossref]
  • [14] A. Gavezzotti, Acta Crystallogr. B 64, 401 (2008)[Crossref]
  • [15] B.G. Oliveira, F.S. Pereira, R.C.M.U. de Araujo, M.N. Ramos, Chem Phys. Lett. 427, 181 (2006)[Crossref]
  • [16] N. Okabe, T. Nakamura, H. Fukuda, Acta Crystallogr. C 49, 1678 (1993)[Crossref]
  • [17] T.J. Bartczak, R. Kruszynski, Z. Chilmonczyk, J. Cybulski, Acta Crystallogr. E 57, o341 (2001)[Crossref]
  • [18] X-RED. Version 1.18 (STOE & Cie GmbH, Darmstadt Germany, 1999)
  • [19] G.M. Sheldrick, Acta Crystallogr. A46, 467 (1990) [Crossref]
  • [20] G. M. Sheldrick, SHELXL97 Program for the Solution and Refinement of Crystal Structures (University of Göttingen, Göttingen Germany, 1997)
  • [21] G. M. Sheldrick, SHELXTL: release 4.1 for Siemens Crystallographic Research Systems (Siemens Analytical X-Ray Instruments Inc., Madison USA, 1990)
  • [22] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision C.02 (Gaussian Inc., Wallingford CT USA, 2004)
  • [23] J.P. Foster, F.A. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980)[Crossref]
  • [24] A.E. Reed, F.A. Weinhold, J. Chem. Phys. 83, 1736 (1985)[Crossref]
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