1. bookVolume 60 (2015): Issue 4 (December 2015)
Journal Details
License
Format
Journal
eISSN
1508-5791
First Published
25 Mar 2014
Publication timeframe
4 times per year
Languages
English
access type Open Access

Crystal structures and conformers of CyMe4-BTBP

Published Online: 30 Dec 2015
Volume & Issue: Volume 60 (2015) - Issue 4 (December 2015)
Page range: 853 - 857
Received: 17 Jun 2015
Accepted: 05 Sep 2015
Journal Details
License
Format
Journal
eISSN
1508-5791
First Published
25 Mar 2014
Publication timeframe
4 times per year
Languages
English
Abstract

The crystal structure of new conformation of the CyMe4-BTBP ligand (ttc) has been presented. The ttt conformer of this compound in a form of THF solvate has been also crystallized. The geometries of six possible conformations (ttt, ttc, tct, tcc, ctc and ccc) of the CyMe4-BTBP ligand have been modeled in the gas phase and in solutions (MeOH and H2O) by DFT calculations using B3LYP/6-31G(d,p) method. According to the calculations, in the three different media the conformers with trans orientation of the N atoms in the bipyridyl moiety are the most stable.

Keywords

1. Foreman, M. R. S., Hudson, M. J., Drew, M. G. B., Hill, C., & Madic, C. (2006). Complexes formed between the quadridentate, heterocyclic molecules 6,6ʹ-bis-(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2ʹ-bipyridine (BTBP) and lanthanides(III): implications for the partitioning of actinides(III) and lanthanides(III). Dalton Trans., 13, 1645-1653. DOI: 10.1039/b511321k.10.1039/B511321KSearch in Google Scholar

2. Panak, P., & Geist, A. (2013). Complexation and extraction of trivalent actinides and lanthanides by tri- Fig. 3. The packing of the molecules of CyMe4-BTBP (ttc conformer) in the unit cell of 1. Fig. 4. The packing of the molecules of CyMe4-BTBP (ttt conformer) and THF in the unit cell of 2. The disorder of molecules is omitted for clarity. azinylpyridine N-donor ligands. Chem. Rev., 113(2), 1199-1236. DOI: 10.1021/cr3003399.10.1021/cr300339923360356Search in Google Scholar

3. Whittaker, D. M., Griffi ths, T. L., Helliwell, M., Swinburne, A. N., Natrajan, L. S., Lewis, F. W., Harwood, L. M., Parry, S. A., & Sharrad, C. A. (2013). Lanthanide speciation in potential SANEX and GANEX actinide/lanthanide separations using tetra-N-donor extractants. Inorg. Chem., 52(7), 3429-3444. DOI: 10.1021/ic301599y.10.1021/ic301599y23438021Search in Google Scholar

4. Steppert, M., Císař ová , I., Fanghä nel, T., Geist, A., Lindqvist-Reis, P., Panak, P., Š tě pnič ka, P., Trumm, S., & Walther, C. (2012). Complexation of europium(III) by bis(dialkyltriazinyl)bipyridines in 1-octanol. Inorg. Chem., 51(1), 591-600. DOI: 10.1021/ic202119x.10.1021/ic202119x22133151Search in Google Scholar

5. Lundberg, D., Persson, I., & Ekberg, C. (2013). Crystal structure of [Eu(CyMe4-BTBP)2κ2O,O’-(NO3)] (NO3)2·n-C8H17OH and its structure in 1-octanol solution. Dalton Trans., 42(11), 3767-3770. DOI: 10.1039/C2DT32317F.10.1039/C2DT32317FSearch in Google Scholar

6. Aneheim, E., Gruner, B., Ekberg, C., Foreman, M. R. S., Hajkova, Z., Lofstrom-Engdahl, E., Drew, M. G. B., & Hudson, M. J. (2013). Fission product interactions with nitrogen donor ligands used for spent nuclear fuel treatment. Polyhedron, 50(1), 154-163. http://dx.doi.org/10.1016/j.poly.2012.10.030.10.1016/j.poly.2012.10.030Search in Google Scholar

7. Narbutt, J., & Oziminski, W. P. (2012). Selectivity of bis-triazinyl bipyridine ligands for americium(III) in Am/Eu separation by solvent extraction. Part 1. Quantum mechanical study on the structures of BTBP complexes and on the energy of the separation. Dalton Trans., 41(47), 14416-14424. DOI: 10.1039/ C2DT31503C.Search in Google Scholar

8. Sheldrick, G. M. (2008). A short history of SHELX. Acta Crystallogr. Sect. A, 64(1), 112-122. DOI: 10.1107/S0108767307043930.10.1107/S010876730704393018156677Search in Google Scholar

9. Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez- -Monge, L., Taylor, R., van de Streek, J., & Wood, P. A. (2008). Mercury CSD 2.0 - new features for the visualization and investigation of crystal structures. J. Appl. Crystallogr., 41, 466-470. DOI: 10.1107/ S0021889807067908.10.1107/S0021889807067908Search in Google Scholar

10. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr, J. A., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Keith, T., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, J. M., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, O., Foresman, J. B., Ortiz, J. V., Cioslowski, J., & Fox, D. J. (2010). Gaussian 09, Revision C.01. [computer software]. Wallingford CT: Gaussian, Inc.Search in Google Scholar

11. Cances, E., Mennucci, B., & Tomasi, J. (1997). A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys., 107, 3032-3041. DOI: 10.1063/1.474659.10.1063/1.474659Search in Google Scholar

12. Tomasi, J., Mennucci, B., & Cammi, R. (2005). Quantum mechanical continuum solvation models. Chem. Rev., 105(8), 2999-3094. DOI: 10.1021/cr9904009.10.1021/cr990400916092826Search in Google Scholar

13. Ho, J., Klamt, A., & Coote, M. L. (2010). Comment on the correct use of continuum solvent models. J. Phys. Chem. A, 114, 13442-13444. DOI: 10.1021/ jp107136j.10.1021/jp107136j21133342Search in Google Scholar

Recommended articles from Trend MD

Plan your remote conference with Sciendo