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- W2079897975 abstract "The results of theoretical studies on structures and energetics are presented for proton bond complexes OCH+−XH, OCH+−X2, and OCH+−XY(YX) (X = Y = F, Cl, and Br). In all the monocation complexes, the halogen atom shares a proton with CO. The calculated energetic results show that the stability decreases when descending in the corresponding periodic table column. The possible proton transfer dissociation processes of OCH+ + XH, OCH+ + X2, and OCH+ + XY systems into XH2+, X2H+, XYH+, and YXH+ and CO are calculated to be exothermic. The natural bond order results show that the largest intermolecular charge transfer is found in the Br bonded complexes." @default.
- W2079897975 created "2016-06-24" @default.
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- W2079897975 date "2004-04-27" @default.
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- W2079897975 title "G2 Molecular Orbital Investigation of OCH<sup>+</sup>−XH, OCH<sup>+</sup>−X<sub>2</sub>, and OCH<sup>+</sup>−XY(YX) (X = Y = F, Cl, and Br) Proton Bond Complexes" @default.
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- W2079897975 doi "https://doi.org/10.1021/jp0496250" @default.
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