Abstract
In this work we perform a detailed analysis of the non-covalent effects that build the lattice of the [Fe(bpca)2][Er(NO3)3(H2O)4]NO3 compound, made of cationic d units [Fe(bpca)2]+,(where Hbpca is bis(2-pyridilcarbonyl)amine), neutral f complexes [Er(NO3)3(H2O)4], and the NO3- counter-ion. All these units are interlinked by hydrogen bonds, their assembling benefiting also from electrostatic effects. A particularly interesting sub-ensemble of the crystal is the linear chain formed by the lanthanide units. Going beyond the usual qualitative description of the supramolecular assembling, we performed electron structure calculations on appropriate models related to the experimental structures. The formation energies of d and f coordination bonds are estimated in semi-quantitative manner, being compared with the intermolecular ones, due to hydrogen bonding and dipolar interactions. 
[1] L. Maretti et al., Inorg. Chem. 46, 660 (2007) http://dx.doi.org/10.1021/ic061084110.1021/ic0610841Search in Google Scholar PubMed
[2] T. Kajiwara et al., Inorg. Chem. 45, 4880 (2006) http://dx.doi.org/10.1021/ic060397t10.1021/ic060397tSearch in Google Scholar PubMed
[3] J. Paulovic, F. Cimpoesu, M. Ferbinteanu, K. Hirao, J. Am. Chem. Soc. 126, 3321 (2004) http://dx.doi.org/10.1021/ja030628k10.1021/ja030628kSearch in Google Scholar PubMed
[4] M. Ferbinteanu et al., J. Am. Chem. Soc. 128, 9008 (2006) http://dx.doi.org/10.1021/ja062399i10.1021/ja062399iSearch in Google Scholar PubMed
[5] M. Ferbinteanu et al., Solid State Sciences 11, 760 (2009) http://dx.doi.org/10.1016/j.solidstatesciences.2008.06.00810.1016/j.solidstatesciences.2008.06.008Search in Google Scholar
[6] M. Ferbinteanu et al., Polyhedron 26, 2069 (2007) http://dx.doi.org/10.1016/j.poly.2006.10.00310.1016/j.poly.2006.10.003Search in Google Scholar
[7] P. Caravan, J.J. Ellison, T.J. McMurry, R.B. Lauffer, Chem. Rev. 99, 2293 (1999) http://dx.doi.org/10.1021/cr980440x10.1021/cr980440xSearch in Google Scholar PubMed
[8] S. Cotton, Lanthanide and actinide chemistry (John Wiley & Sons, New York, 2006) http://dx.doi.org/10.1002/047001008810.1002/0470010088Search in Google Scholar
[9] C. Benelli, D. Gatteschi, Chem. Rev. 102, 2369 (2002) and references therein http://dx.doi.org/10.1021/cr010303r10.1021/cr010303rSearch in Google Scholar PubMed
[10] O. Kahn, Acc. Chem. Res. 33, 647 (2000) http://dx.doi.org/10.1021/ar970313810.1021/ar9703138Search in Google Scholar PubMed
[11] J.P. Sutter, M.L. Kahn, O. Kahn, Adv. Mater. 11, 863 (1999) http://dx.doi.org/10.1002/(SICI)1521-4095(199907)11:10<863::AID-ADMA863>3.0.CO;2-J10.1002/(SICI)1521-4095(199907)11:10<863::AID-ADMA863>3.0.CO;2-JSearch in Google Scholar
[12] M. Sakamoto, K. Manseki, H. Okawa, Coord. Chem. Rev. 219–221, 379 (2001) and references therein http://dx.doi.org/10.1016/S0010-8545(01)00341-110.1016/S0010-8545(01)00341-1Search in Google Scholar
[13] C.M. Zaleski, E.C. Depperman, J.W. Kampf, M.L. Kirk, V.L. Pecoraro, Angew. Chem. Int. Ed. 43, 3912 (2004) http://dx.doi.org/10.1002/anie.20045401310.1002/anie.200454013Search in Google Scholar
[14] A. Mishra, W. Wernsdorfer, K.A. Abboud, G. Christou, J. Am. Chem. Soc. 126, 15648 (2004) http://dx.doi.org/10.1021/ja045272710.1021/ja0452727Search in Google Scholar
[15] J.-P. Costes, F. Dahan, W. Wernsdorfer, Inorg. Chem. 45, 5 (2006) http://dx.doi.org/10.1021/ic050563h10.1021/ic050563hSearch in Google Scholar
[16] P. Nockemann, B. Thijs, N. Postelmans, K. Van Hecke, L. Van Meervelt, K. Binnemans, J. Am. Chem. Soc. 128, 13658 (2006) http://dx.doi.org/10.1021/ja064039110.1021/ja0640391Search in Google Scholar
[17] S. Tanase, J. Reedijk, Coord. Chem. Rev. 250, 2501 (2006) and references therein http://dx.doi.org/10.1016/j.ccr.2006.03.02110.1016/j.ccr.2006.03.021Search in Google Scholar
[18] D.J. Newman, B.K.C. Ng, Crystal Field Handbook (Cambridge University Press, Cambridge, 2000) http://dx.doi.org/10.1017/CBO978051152429510.1017/CBO9780511524295Search in Google Scholar
[19] ADF 2006.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com Search in Google Scholar
[20] G. te Velde et al., J. Comput. Chem. 22, 931 (2001) http://dx.doi.org/10.1002/jcc.105610.1002/jcc.1056Search in Google Scholar
[21] C. Fonseca Guerra, J.G. Snijders, G. te Velde, E.J. Baerends, Theor. Chem. Acc. 99, 391 (1998) http://dx.doi.org/10.1007/s00214005002110.1007/s002140050021Search in Google Scholar
[22] A.D. Becke, Phy. Rev. A 38, 3098 (1988) http://dx.doi.org/10.1103/PhysRevA.38.309810.1103/PhysRevA.38.3098Search in Google Scholar PubMed
[23] J.P. Perdew, Phys. Rev. B 33, 8822 (1986) http://dx.doi.org/10.1103/PhysRevB.33.882210.1103/PhysRevB.33.8822Search in Google Scholar PubMed
[24] J.P. Perdew, Phys. Rev. B 34, 7406 (1986) http://dx.doi.org/10.1103/PhysRevB.34.740610.1103/PhysRevB.34.7406Search in Google Scholar
[25] C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Theory and Applications of Computational Chemistry (Elsevier B.V., Amsterdam, 2005) 291 Search in Google Scholar
[26] F.A. Cotton F.G. Wilkinson, Advanced Inorganic Chemistry, 6th edition (John Wiley, New York, 1999) 1108 Search in Google Scholar
[27] O.V. Gritsenko, P.R.T. Schipper, E.J. Baerends, Phys. Rev. A 57, 3450 (1998) http://dx.doi.org/10.1103/PhysRevA.57.345010.1103/PhysRevA.57.3450Search in Google Scholar
[28] the RemoveFragOrbitals keyword, online documentation in http://www.scm.com/Doc, Doc2009.01/ADF/ADFUsersGuide/page88.html Search in Google Scholar
[29] F.L. Hirshfeld, Theoretica Chimica Acta 44, 129 (1977) http://dx.doi.org/10.1007/BF0054909610.1007/BF00549096Search in Google Scholar
[30] C. Fonseca Guerra, J.-W. Handgraaf, E.J. Baerends, F.M. Bickelhaupt, J. Comput. Chem. 25, 189 (2004) http://dx.doi.org/10.1002/jcc.1035110.1002/jcc.10351Search in Google Scholar PubMed
© 2010 Versita Warsaw
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.
