Journal of Physical Chemistry A, Vol.108, No.21, 4769-4772, 2004
G2 molecular orbital investigation of OCH+-XH, OCH+-X-2, and OCH+-XY(YX) (X = Y=F, Cl, and Br) proton bond complexes
The results of theoretical studies on structures and energetics are presented for proton bond complexes OCH+-XH, OCH+-X-2, 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+ + X-2, 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.