Theoretical study of interactions of dickite and kaolinite with small organic molecules

Michalkova, A.; Tunega, Daniel; Nagy, Ladislav Turi

doi:10.1016/s0166-1280(01)00741-2

Cited by 56 publications

(72 citation statements)

References 34 publications

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“…Results 3, 4, and 5 resemble that of Michalková et al [11], with the formamide plane roughly perpendicular and the CN bond vector roughly parallel to the layers. In result 3, a weak H-bond seems to form between the CH hydrogen atom and a siloxane oxygen atom.…”

Section: Resultssupporting

confidence: 77%

“…Four starting geometries were intended to result in a vertical ''pillared'' position as suggested by Frost et al [8] and one was intended to result in the conformation found by Michalková et al [11] and Scholtzová et al [14], in which the molecular ''pillar'' is laid down but the molecular plane is perpendicular to the layers.…”

Section: Geometry Optimizationsmentioning

confidence: 99%

“…No comments were made by the authors about the H-bonds implied in this conformation. Regarding quantum-chemical calculations, Michalková et al [11] performed geometry optimization and calculated intercalation energy at B3-LYP/3-21G* level for a small cluster of dickite with one formamide molecule. The authors found an optimized conformation for the formamide molecule similar to that found by Adams and Jefferson [9], but suggested that the N-atom was not directly involved in H-bonds.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite

Campos

Filho

2011

Int J of Quantum Chemistry

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Calculations at PM3 and PBE/6-31G levels of part of the IR spectrum of the formamide-kaolinite intercalatation compound based on a 110-atom cluster of kaolinite with one formamide molecule are reported. Frequencies and intensities for the formamide vibrations and stretchings of four cluster hydroxyls were calculated through partial hessian matrices and polar tensors obtained by numerical differentiation of energy gradients and dipole moment. The formamide molecule attaches to the kaolinite inner surfaces in multiple conformations with its CN bond vector parallel to the surfaces. Hydrogen bonds are formed between the formamide hydrogen atoms (both from NH 2 or CH groups) and the siloxane surface and between the formamide oxygen and nitrogen atoms and the aluminol hydroxyls. The general features of the experimental assignment of the spectrum are confirmed, but the observed splitting of formamide bands is attributed to vibrations from differently attached molecules.

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Section: Resultssupporting

confidence: 77%

Section: Geometry Optimizationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite

Campos

Filho

2011

Int J of Quantum Chemistry

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“…In particular, the small particle size often prevents using single-crystal diffraction techniques in order to determine the structural parameters. Thus, leading to ambiguities in the crystal structure [1,2]. The development of quantum-chemical modeling studies can give interesting insight concerning structural characterization of adsorption sites and markedly it is possible to determine the interactions between surfaces and adsorbed molecules.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Benzene Interaction on Kaolinite

Castro

Martins

2006

J Computer-Aided Mater Des

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Clay minerals represent a growing research area in the development of new materials. Clay and clay-based materials have been widely investigated in efforts to design adsorbents. Furthermore, adsorption has been applied in order to remove organics and as an important strategy to remediate soils and groundwater contaminated with petroleum hydrocarbons. Among clays, kaolinite, Al 2 Si 2 O 5 (OH) 4 , is a layered aluminosilicate of 1:1 clay minerals family. Therefore, we have performed semi-empirical AM1 and ab initio RHF/3-21G* calculations in order to investigate the benzene interaction on kaolinite surface. The cluster model method was employed. Benzene structure was fully optimized. Molecular orbitals and electrostatic potential was also analyzed. The ab initio and semiempirical results shows the benzene molecule largely tilted in relation to the hydroxyl layer. The π orbital of benzene has changed slightly indicating the interaction through the hydroxyl and benzene π orbital.

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“…The results showed that the OH stretching vibration involved in hydrogen bonding is correlated with the hydrogen bond distance (OH…O). Two kaolinite cluster models Si 13 O 15 H 35 and Al 6 O 24 H 30 were built by Michalková et al, and these models were used to study the intercalation and adsorption interactions of formamide, N ‐methyl formamide, and dimethyl sulfoxide with kaolinite surface at the B3LYP/6‐31G* level. The results suggested that molecules adsorbed on AlO layer were more stable.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of interaction of heteroaromatic compounds with a cluster model of kaolinite tetrahedral surface

Wang

Qian

et al. 2017

Int J of Quantum Chemistry

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Heteroaromatic hydrocarbons (including thiophene [TH], benzothiophene [BT], and dibenzothiophene [DBT]) do not have apparent functional groups capable of interacting with the silica‐oxide tetrahedral surface of kaolinite. Thus, question remains concerning what would be the driving forces for the adsorption. Here, the Si13O37H22 cluster model for the surface is constructed, and the interactions of the surface with three heteroaromatic compounds are studied at the MP2/6‐31G(d,p)//B3LYP/6‐31G(d) level. The computed properties characterizing the complexes include optimized structural parameters, electron density characteristics (the ρ and ∇2ρ values for CH…O bonds), adsorption energies, vibration frequencies and electrostatic potential maps. The results suggest that the CH…O hydrogen bonding interactions between the heteroaromatic compounds and tetrahedral surface are likely among the important interactions for the adsorption. The order of the stability of the cluster model of kaolinite complexed with the heteroaromatic compounds is found to be 3SiODBT > 3SiOBT > 3SiOTH based on the calculations.

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Theoretical study of interactions of dickite and kaolinite with small organic molecules

Cited by 56 publications

References 34 publications

Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite

Theoretical estimates of the IR spectrum of formamide intercalated into kaolinite

Theoretical Study of Benzene Interaction on Kaolinite

Theoretical study of interaction of heteroaromatic compounds with a cluster model of kaolinite tetrahedral surface

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