Properties and reactivity of first and second row hydrides: Part 2. Reactions between the hydride cations and H2 and related processes

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Abstract

The reaction energies of the reactions between the first row cations of the XHn−1+ type (Li+, BeH+, BH+2, CH+3, NH+2, OH+ and F+) and the H2 molecule have been calculated for three alternative reaction channels at the MP4(CCD)/6-31G∗∗//SCF/6-31G∗∗ level. In addition, calculations for van der Waals ions related to the reactants have been performed. The preference for the individual reaction channels of the cations under study is discussed based on reaction energies. These energies are expressed in terms of the adiabatic electron attachment/detachment processes of the reactants and products. Simultaneously, this approach permits one to generalize the archetype of electrophilic substitution and to extend the description to reactions between XH+n-1 and molecules such as LiH, CH4 and HF.

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