Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)
Mohsen Doust Mohammadi,
Faheem Abbas,
Hitler Louis
et al.
Abstract:This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding af… Show more
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