Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

IMPACT FACTOR 2018: 0.961

CiteScore 2018: 0.91

SCImago Journal Rank (SJR) 2018: 0.263
Source Normalized Impact per Paper (SNIP) 2018: 0.505

See all formats and pricing
More options …
Volume 73, Issue 9


NQR, NMR, and X-ray crystal structure studies of [4-C2H5-C6H4NH3]2MBr4 (M=Zn, Cd)

Hideta Ishihara / Hisashi Honda
  • Graduate School of Nanobioscience, Yokohama City University, Kanazawa-ku, Yokohama 236-0027, Japan
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Ingrid Svoboda / Hartmut Fuess
Published Online: 2018-08-08 | DOI: https://doi.org/10.1515/znb-2018-0109


The crystal structure of [4-C2H5-C6H4NH3]2ZnBr4 (1) has been determined at 150(2) K: triclinic, P1̅, a=724.82(2), b=1194.20(4), c=1322.26(4) pm, α=74.151(3), β=80.887(3), γ=80.434(3)°, and Z=2. There are two crystallographically independent cations in the unit cell of 1: one has its benzene ring perpendicular to the crystallographic a axis of the unit cell and the other one has its benzene ring perpendicular to the c axis. These cations are alternatingly located along the c axis and form organic layers, and the ZnBr4 anions form inorganic layers in between. Zn–Br···H–N hydrogen bonds are formed between cations and anions. In accordance with the crystal structure, four nuclear quadrupole resonance (NQR) lines of 81Br were observed. The temperature dependence of the 81Br NQR frequencies between 77 and 320 K shows a peculiar feature which is not due to a structural phase transition. The measurement of 13C nuclear magnetic resonance spectra at around T=340 K indicates a redistribution of cations. The temperature dependence of 81Br NQR frequencies and differential thermal analysis measurements show that [4-C2H5-C6H4NH3]2CdBr4 (2) undergoes a structural phase transition at around 190 K.

Keywords: crystal structure; hydrogen bonding; NMR spectra; NQR spectra; phase transition; zinc and cadmium complexes


  • [1]

    H. Ishihara, S. Dou, K. Horiuchi, V. G. Krishnan, H. Paulus, H. Fuess, A. Weiss, Z. Naturforsch. 1997, 52a, 550.Google Scholar

  • [2]

    H. Ishihara, K. Horiuchi, I. Svoboda, H. Fuess, T. M. Gesing, J.-C. Buhl, H. Terao, Z. Naturforsch. 2006, 61b, 69.Google Scholar

  • [3]

    H. Ishihara, M. Nakashima, H. Nakashima, R. Tateno, Y. Shibamura, T. Makino, A. Kikuchi, K. Horiuchi, I. Svoboda, H. Fuess, H. Terao, Z. Naturforsch. 2011, 66b, 27.Google Scholar

  • [4]

    K. Horiuchi, H. Ishihara, H. Terao, J. Phys.: Condens. Matter, 2000, 12, 4799.Google Scholar

  • [5]

    P. Sondergeld, H. Fuess, S. A. Mason, H. Ishihara, W. W. Schmahl, Z. Naturforsch. 2000, 55a, 801.Google Scholar

  • [6]

    K. Horiuchi, H. Ishihara, N. Hatano, S. Okamoto, T. Gushiken, Z. Naturforsch. 2002, 57a, 425.Google Scholar

  • [7]

    T. M. Gesing, E. Lork, H. Terao, H. Ishihara, Z. Naturforsch. 2016, 71b, 241.Google Scholar

  • [8]

    T. P. Das, E. L. Hahn, Nuclear Quadrupole Resonance Spectroscopy, Solid State Physics, Suppl. 1, New York, London, 1958, p. 164.Google Scholar

  • [9]

    H. Ishihara, S. Dou, A. Weiss, Ber. Bunsenges. Phys. Chem. 1991, 95, 659.CrossrefGoogle Scholar

  • [10]

    D. Nakamura, R. Ikeda, M. Kubo, Coord. Chem. Rev. 1975, 17, 281.CrossrefGoogle Scholar

  • [11]

    H. Ishihara, S. Dou, K. Horiuchi, V. G. Krishnan, H. Paulus, H. Fuess, A. Weiss, Z. Naturforsch. 1996, 51a, 1027.Google Scholar

  • [12]

    H. Ishihara, K. Horiuchi, S. Dou, T. M. Gesing, J.-C. Buhl, Z. Naturforsch. 1998, 53a, 717.Google Scholar

  • [13]

    H. Ishihara, N. Hatano, K. Horiuchi, H. Terao, Z. Naturforsch. 2002, 57a, 343.Google Scholar

  • [14]

    H. Ishihara, K. Horiuchi, T. M. Gesing, J.-C. Buhl, Z. Naturforsch. 2002, 57b, 503.Google Scholar

  • [15]

    N. Hatano, M. Nakashima, K. Horiuchi, H. Terao, H. Ishihara, Z. Naturforsch. 2008, 63b, 1181.Google Scholar

  • [16]

    H. Ishihara, N. Hatano, K. Horiuchi, H. Terao, I. Svoboda, H. Fuess, Z. Naturforsch. 2011, 66b, 1261.Google Scholar

  • [17]

    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, 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, J. A. Pople, Gaussian 03, Gaussian, Inc., Pittsburgh, PA (USA) 2003.Google Scholar

  • [18]

    G. M. Sheldrick, Shelxs/l-97, Programs for Crystal Structure Determination, University of Göttingen, Göttingen (Germany) 1997.Google Scholar

  • [19]

    G. M. Sheldrick, Acta Crystallogr. 1990, A46, 467.Google Scholar

  • [20]

    G. M. Sheldrick, Acta Crystallogr. 2008, A64, 112.Google Scholar

  • [21]

    Gamess (version 11), Windows Version, M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347.CrossrefGoogle Scholar

  • [22]

    M. Suenaga, J. Comput. Chem. Jpn. 2005, 4, 25.CrossrefGoogle Scholar

  • [23]

    M. Suenaga, J. Comput. Chem. Jpn. 2008, 7, 33.CrossrefGoogle Scholar

  • [24]

    Mercury 3.9, Windows, the Cambridge Crystallographic Data Centre (CCDC).Google Scholar

About the article

Received: 2018-05-31

Accepted: 2018-07-04

Published Online: 2018-08-08

Published in Print: 2018-09-25

Citation Information: Zeitschrift für Naturforschung B, Volume 73, Issue 9, Pages 611–616, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2018-0109.

Export Citation

©2018 Walter de Gruyter GmbH, Berlin/Boston.Get Permission

Comments (0)

Please log in or register to comment.
Log in