Hostname: page-component-cd9895bd7-7cvxr Total loading time: 0 Render date: 2024-12-29T11:35:19.110Z Has data issue: false hasContentIssue false
  • English
  • Français

Density Functional Theory Computation of Organic Compound Penetration into Sepiolite Tunnels

Published online by Cambridge University Press:  01 January 2024

Deniz Karataş ,
Adem Tekin  and
Mehmet Sabri Çelik
Deniz Karataş
Affiliation:
Mineral Processing Engineering Department, Istanbul Technical University, 34469, Maslak, Istanbul, Turkey
Adem Tekin*
Affiliation:
Informatics Institute, Istanbul Technical University, 34469, Maslak, Istanbul, Turkey
Mehmet Sabri Çelik
Affiliation:
Mineral Processing Engineering Department, Istanbul Technical University, 34469, Maslak, Istanbul, Turkey
*
*E-mail address of corresponding author: [email protected]
Rights & Permissions [Opens in a new window]

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

Sepiolite is a fibrous clay mineral and consists of 2:1 silicate blocks connected at the corners and separated by tunnels (channels on external surfaces) that extend in the direction of fiber length. The tunnels, 3.7 Å × 610.6 Å in cross-section, are responsible for the incorporation of organic and inorganic compounds. The present study aimed to examine the capacity of twelve different organic molecules, such as pyridine, indigo, methylene blue, and quaternary amines, to gain access to the tunnels of sepiolite using quantum chemistry techniques. The interaction energy computations performed at the B97-D/TZVP level showed that all of the considered organic molecules tend to access the tunnels of sepiolite if external water molecules are absent. This finding is in agreement with experimental studies that included pyridine, indigo, 2,2-bipyridyl, and methylene blue. Interestingly, 2,6-dimethyl pyridine preferred to remain in a tunnel rather than an external channel of the sepiolite.

Keywords

Binding EnergyCavityDensity Functional TheoryHost-guest ComplexIndigoMethylene BlueOrganic-inorganic Hybrid MaterialPyridinesQuantum Chemical ComputationSepiolite TunnelQuaternary Ammonium Compounds
Type
Article
Information
Clays and Clay Minerals , Volume 65 , Issue 1 , February 2017 , pp. 1 - 13
Copyright
Copyright © Clay Minerals Society 2017

References

Ahlrichs, R. Bär, M. Häser, M. Horn, H. and Kölmel, C., 1989 Electronic structure calculations on workstation computers: The program system turbomole Chemical Physics Letters 162 165–169.CrossRefGoogle Scholar
Alvarado, M Jr Chianelli, R.C. and Arrowood, R.M., 2012 Computational study of the structure of a sepiolite/ thioindigo Mayan pigment Bioinorganic Chemistry and Applications 2012 672562.CrossRefGoogle ScholarPubMed
Alzate, L.F. Ramos, C.M. Hernandez, N.M. Hernandez, S.P. and Mina, N., 2006 The vibrational spectroscopic signature of tnt in clay minerals Vibrational Spectroscopy 42 357–368.CrossRefGoogle Scholar
Boulet, P. Greenwell, H.C. Stackhouse, S. and Coveney, P.V., 2006 Recent advances in understanding the structure and reactivity of clays using electronic structure calculations Journal of Molecular Structure-Theochem 762 33–48.CrossRefGoogle Scholar
Boys, S.F. and Bernardi, F., 1970 The calculation of small molecular interactions by the differences of separate total energies Some procedures with reduced errors. Molecular Physics 19 553.Google Scholar
Chatterjee, A. Iwasaki, T. Ebina, T. and Hayashi, H., 1997 Quantum chemical calculation on clay-water interface Applied Surface Science 121 167–170.CrossRefGoogle Scholar
Chatterjee, A. Iwasaki, T. Ebina, T. and Miyamoto, A., 1999 A dft study on clay-cation-water interaction in montmorillonite and beidellite Computational Materials Science 14 119–124.CrossRefGoogle Scholar
Davis, M.E., 2002 Ordered porous materials for emerging applications Nature 417 813–821.CrossRefGoogle ScholarPubMed
Eichkorn, K. Treutler, O. Öhm, H. Häser, M. and Ahlrichs, R., 1995 Auxiliary basis sets to approximate coulomb potentials Chemical Physics Letters 242 652–660.CrossRefGoogle Scholar
Giustetto, R. Levy, D. Wahyudi, O. Ricchiardi, G. and Vitillo, J.G., 2011a Crystal structure refinement of a sepiolite/indigo Maya blue pigment using molecular modelling and synchrotron diffraction European Journal of Mineralogy 23 449–466.CrossRefGoogle Scholar
Giustetto, R. Seenivasan, K. Bonino, F. Ricchiardi, G. Bordiga, S. Chierotti, M.R. and Gobetto, R., 2011b Host/ guest interactions in a sepiolite-based Maya blue pigment: A spectroscopic study Journal of Physical Chemistry C 115 16764–16776.CrossRefGoogle Scholar
Giustetto, R. Seenivasan, K. and Bordiga, S., 2010 Spectroscopic characterization of a sepiolite based Maya blue pigment Periodico di Mineralogia Special Issue, 21–37.Google Scholar
Gorb, L. Lutchyn, R. Zub, Y. Leszczynska, D. and Leszczynski, J., 2006 The origin of the interaction of 1,3,5-trinitrobenzene with siloxane surface of clay minerals Journal of Molecular Structure-Theochem 766 151–157.CrossRefGoogle Scholar
Jónsson, H. Mills, G. Jacobsen, K.W., Berne, B.J. Ciccotti, G. and Coker, D.F., 1998 Nudged elastic band method for finding minimum energy paths of transitions, in classical and quantum dynamics in condensed phase simulations Classical and Quantum Dynamics in Condensed Phase Simulations Pp. 385–404.CrossRefGoogle Scholar
Karataş, D. Tekin, A. and Çelik, M.S., 2013 Adsorption of quaternary amine surfactants and their penetration into the intracrystalline cavities of sepiolite New Journal of Chemistry 37 3936–3948.CrossRefGoogle Scholar
Kuang, W.X. Facey, G.A. and Detellier, C., 2006 Organomineral nanohybrids. Incorporation, coordination and structuration role of acetone molecules in the tunnels of sepiolite. Journal of Materials Chemistry, 16, 179–185.CrossRefGoogle Scholar
Mammeri, F. Bourhis, E.L. Rozes, L. and Sanchez, C., 2005 Mechanical properties of hybrid organic-inorganic materials Journal of Materials Chemistry 15 3787.CrossRefGoogle Scholar
Martinez-Martinez, V. Corcostegui, C. Prieto, J.B. Gartzia, L. Salleres, S. and Arbeloa, I.L., 2011 Distribution and orientation study of dyes intercalated into single sepiolite fibers A confocal fluorescence microscopy approach. Journal of Materials Chemistry 21 269–276.Google Scholar
Mehdi, A. Reye, C. and Corriu, R., 2011 From molecular chemistry to hybrid nanomaterials Design and functionalization. Chemical Society Reviews 40 563–574.CrossRefGoogle ScholarPubMed
Michalkova, A. Robinson, T.L. and Leszczynski, J., 2011 Adsorption of thymine and uracil on 1:1 clay mineral surfaces: Comprehensive ab initio study on influence of sodium cation and water Physical Chemistry Chemical Physics 13 7862–7881.CrossRefGoogle Scholar
Minenkov, Y. Singstad, A. Occhipinti, G. and Jensen, V.R., 2012 The accuracy of dft-optimized geometries of functional transition metal compounds: A validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase Dalton Transactions 41 5526–5541.CrossRefGoogle ScholarPubMed
Ovarlez, S. Giulieri, F. Chaze, A.M. Delamare, F. Raya, J. and Hirschinger, J., 2009 The incorporation of indigo molecules in sepiolite tunnels Chemistry A European Journal 15 11326–11332.CrossRefGoogle ScholarPubMed
Perdew, J.P. Burke, K. and Ernzerhof, M., 1996 Generalized gradient approximation made simple Physical Review Letters 77 3865.CrossRefGoogle ScholarPubMed
Post, J.E. Bish, D.L. and Heaney, P.J., 2007 Synchrotron powder X-ray diffraction study of the structure and dehydration behavior of sepiolite American Mineralogist 92 91–97.CrossRefGoogle Scholar
Ruiz-Hitzky, E., 2001 Molecular access to intracrystalline tunnels of sepiolite Journal of Materials Chemistry 11 86–91.CrossRefGoogle Scholar
Sabah, E. and Çelik, M.S., 2002 Interaction of pyridine derivatives with sepiolite Journal of Colloid and Interface Science 251 33–38.CrossRefGoogle ScholarPubMed
Snyder, J.A. and Madura, J.D., 2008 Interaction of the phospholipid head group with representative quartz and aluminosilicate structures: An ab initio study Journal of Physical Chemistry B 112 7095–7103.CrossRefGoogle ScholarPubMed
Tunega, D. Haberhauer, G. Gerzabek, M.H. and Lischka, H., 2002 Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals Langmuir 18 139–147.CrossRefGoogle Scholar
Xu, X. and Truhlar, D.G., 2011 Accuracy of effective core potentials and basis sets for density functional calculations, including relativistic effects, as illustrated by calculations on arsenic compounds Journal of Chemical Theory and Computation 7 2766–2779.CrossRefGoogle ScholarPubMed
Yang, T. Wen, X.D. and Li, JF LM, 2006 Theoretical and experimental investigations on the structures of purified clay and acid-activated clay Applied Surface Science 252 6154–6161.CrossRefGoogle Scholar
Zhou, J. Lu, X. and Boek, E.S., 2016 Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations American Mineralogist 101 713–718.CrossRefGoogle Scholar