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6927951 
Journal Article 
Benzene-kaolinite interaction properties 
Castro, EAS; Gargano, R; Martins, JBL; , 
2012 
Yes 
International Journal of Quantum Chemistry
ISSN: 0020-7608
EISSN: 1097-461X 
WILEY 
HOBOKEN 
2828-2831 
WOS:000306181300010 
In this work, we present a theoretical study of interaction of benzene with kaolinite and an analysis of the vibrational spectra, electrostatic potential maps, and self consistent field (SCF) orbitals. B3LYP and MP2 benzenekaolinite results indicate a preferential interaction of benzene on kaolinite octahedral surface. Population analysis indicates that the atoms modified their charges when the monoaromatic molecule and clay mineral are close to tetrahedral and octahedral surface of kaolinite, which suggests that the adsorbed molecule becomes slightly positive. Infrared vibrational data show the reduction in the band frequencies related to the kaolinite external hydroxyls, indicating a weak interaction of benzene with clay mineral. It also was verified, from the potential electrostatic maps, a change in electron density in both benzene and kaolinite. Electron localization function analysis was also carried out for this interaction. (c) 2011 Wiley Periodicals, Inc.