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2015 | 60 | 4 | 853-857
Tytuł artykułu

Crystal structures and conformers of CyMe4-BTBP

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
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.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
60
Numer
4
Strony
853-857
Opis fizyczny
Daty
wydano
2015-12-01
otrzymano
2015-06-17
zaakceptowano
2015-09-05
online
2015-12-30
Twórcy
  • Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: +48 22 504 1252, Fax: +48 22 811 1917, k.lyczko@ichtj.waw.pl
  • Institute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland, Tel.: +48 22 504 1252, Fax: +48 22 811 1917
Bibliografia
  • 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.[Crossref]
  • 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.[Crossref]
  • 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.[Crossref][WoS]
  • 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.[Crossref][WoS]
  • 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.[Crossref]
  • 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.[WoS][Crossref]
  • 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.[Crossref][WoS]
  • 8. Sheldrick, G. M. (2008). A short history of SHELX. Acta Crystallogr. Sect. A, 64(1), 112-122. DOI: 10.1107/S0108767307043930.[Crossref][WoS]
  • 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.[Crossref][WoS]
  • 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.
  • 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.[Crossref]
  • 12. Tomasi, J., Mennucci, B., & Cammi, R. (2005). Quantum mechanical continuum solvation models. Chem. Rev., 105(8), 2999-3094. DOI: 10.1021/cr9904009.[Crossref]
  • 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.[WoS][Crossref]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_1515_nuka-2015-0149
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