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Open Chemistry

formerly Central European Journal of Chemistry

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Volume 11, Issue 11

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Molecular structures of metalmacrocyclic chelates of 3d-elements formed at template synthesis in the ion M(II)- thiooxamide-guanidine-formaldehyde quaternary systems

Oleg Mikhailov / Denis Chachkov / Olga Grigorieva
Published Online: 2013-08-25 | DOI: https://doi.org/10.2478/s11532-013-0306-4

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Abstract

Using density functional theory (DFT) at the OPBE/TZP level, the calculation of the geometric parameters of the molecular structures of M(II) (5456)macrotetracyclic complexes with a tetradentate macrocyclic ligand with (NNNN)-coordination of donor centers, resulting from template reactions in M(II)- thiooxamide- guanidine-formaldehyde quaternary systems, where M= Mn, Fe, Co, Ni, Cu, Zn was performed. The calculation of the molecular structure of this “template” ligand itself was also carried out. The values of the bond lengths, bond and torsion angles in the resulting complexes are presented. The values of the standard enthalpy, entropy and Gibbs free energy of formation of these compounds were also calculated.

Keywords: Metalmacrocyclic chelate; Template synthesis; 3d-element; Molecular structure; DFT OPBE/TZVP method

  • [1] O.V. Mikhailov, D.V. Chachkov, Macroheterocycles 2, 271 (2009) Google Scholar

  • [2] O.V. Mikhailov, D.V. Chachkov, J. Coord. Chem. 63, 4309 (2010) http://dx.doi.org/10.1080/00958972.2010.536536CrossrefGoogle Scholar

  • [3] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 57, 981 (2012) http://dx.doi.org/10.1134/S0036023612070078CrossrefGoogle Scholar

  • [4] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 58, 174 (2013) http://dx.doi.org/10.1134/S0036023613050045CrossrefGoogle Scholar

  • [5] O.V. Mikhailov, Inorg. Chim. Acta 394, 664 (2013) http://dx.doi.org/10.1016/j.ica.2012.07.037CrossrefGoogle Scholar

  • [6] A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992) http://dx.doi.org/10.1063/1.463096CrossrefGoogle Scholar

  • [7] A. Schaefer, C. Huber, R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994) http://dx.doi.org/10.1063/1.467146CrossrefGoogle Scholar

  • [8] W.-M. Hoe, A. Cohen, N.C. Handy, Chem. Phys. Lett. 341, 319 (2001) http://dx.doi.org/10.1016/S0009-2614(01)00581-4CrossrefGoogle Scholar

  • [9] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) http://dx.doi.org/10.1103/PhysRevLett.78.1396CrossrefGoogle Scholar

  • [10] H. Paulsen, L. Duelund, H. Winkler, H. Toftlund, A.X. Trautwein, Inorg. Chem. 40, 2201 (2001) http://dx.doi.org/10.1021/ic000954qCrossrefGoogle Scholar

  • [11] M. Swart, A.R. Groenhof, A.W. Ehlers, K. Lammertsma, J. Phys. Chem. A. 108, 5479 (2004) http://dx.doi.org/10.1021/jp049043iCrossrefGoogle Scholar

  • [12] M. Swart, A.W. Ehlers, K. Lammertsma, Mol. Phys. 102, 2467 (2004) http://dx.doi.org/10.1080/0026897042000275017CrossrefGoogle Scholar

  • [13] M. Swart, Inorg. Chim. Acta 360, 179 (2007) http://dx.doi.org/10.1016/j.ica.2006.07.073CrossrefGoogle Scholar

  • [14] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.01 (Gaussian, Inc., Wallingford CT, 2009) Google Scholar

  • [15] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 54, 1952 (2009) http://dx.doi.org/10.1134/S0036023609120183CrossrefGoogle Scholar

  • [16] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 56, 223 (2011) http://dx.doi.org/10.1134/S0036023611020057CrossrefGoogle Scholar

  • [17] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 56, 1935 (2011) http://dx.doi.org/10.1134/S0036023611120308CrossrefGoogle Scholar

  • [18] D.V. Chachkov, O.V. Mikhailov, Russ. J. Inorg. Chem. 57, 205 (2012) http://dx.doi.org/10.1134/S0036023612020052CrossrefGoogle Scholar

About the article

Published Online: 2013-08-25

Published in Print: 2013-11-01

Citation Information: Open Chemistry, Volume 11, Issue 11, Pages 1822–1829, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-013-0306-4.

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© 2013 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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O. V. Mikhailov and D. V. Chachkov
Russian Journal of Inorganic Chemistry, 2014, Volume 59, Number 11, Page 1283

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