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- W2013197285 abstract "The results of theoretical studies on structures and energetics are presented for proton-bond complexes SiOH+–XH, SiOH+–X2 and SiOH+–XY(YX) (X = Y = F, Cl and Br). In all the monocations complexes, the halogen atom shares a proton with SiO. The calculated energetic results show that the stability decreases when descending in the corresponding periodic table column. The possible proton transfer dissociation processes of SiOH+ + XH, SiOH+ + X2 and SiOH+ + XY systems into XH2+, X2H+, XYH+ and YXH+, and SiO are calculated to be endothermic. The natural bond orbital (NBO) results show that the largest intermolecular charge transfer is found in the Br bonded complexes." @default.
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- W2013197285 date "2005-01-01" @default.
- W2013197285 modified "2023-10-14" @default.
- W2013197285 title "Ab initio molecular orbital investigation of SiOH+–XH, SiOH+–X2 and SiOH+–XY(YX) (X=Y=F, Cl and Br) proton-bond complexes" @default.
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- W2013197285 doi "https://doi.org/10.1016/j.ijms.2004.10.002" @default.
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