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- W2090697106 abstract "The gas phase structure, stability, spectra, and proton transfer properties of monoprotic carborane acid-water clusters [CB(11)F(m)H(11-m)(OH(2))(1)]-(H(2)O)(n) (where m = 0, 5, and 10; n = 1-6) have been calculated using density functional theory (DFT) with the Becke's three-parameter hybrid exchange functional and Lee-Yang-Parr correlation functional (B3LYP) using 6-31+G* basis set. Results reveal that Eigen cation defects are found in CBW(n) (where n = 2-6) clusters and these clusters are significantly more stable than the non-Eigen geometry. In addition to the conventional hydrogen bond (H-bond) the role of dihydrogen bond (DHB) and halogen bond (XB) in the stabilization of these clusters can be observed from the molecular graphs derived from the atoms in molecules (AIM) analysis. Spectral information shows the features of Eigen cation and proton oscillation involved in the proton transfer process. The dissociation of proton from the perfluoro derivatives with two water molecules is more favorable when compared to the other derivatives." @default.
- W2090697106 created "2016-06-24" @default.
- W2090697106 creator A5054382077 @default.
- W2090697106 creator A5064261512 @default.
- W2090697106 date "2011-01-01" @default.
- W2090697106 modified "2023-10-17" @default.
- W2090697106 title "Structure, stability and spectral signatures of monoprotic carborane acid–water clusters (CBWn, where n = 1–6)" @default.
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- W2090697106 doi "https://doi.org/10.1039/c1cp22532d" @default.
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