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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: adem.tekin@be.itu.edu.tr
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Abstract

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

Information

Type
Article
Information
Clays and Clay Minerals , Volume 65 , Issue 1 , February 2017 , pp. 1 - 13
Copyright
Copyright © Clay Minerals Society 2017

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