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Hydrogen bonding computed complex formation energies

Recent computational studies [23[ on the structure and charge distribution of hydrogen bonded F2 suggest a more differentiated view on the supposedly electrophilic mechanism of direct fluorination of aliphatic and aromatic hydrocarbons. Ab-initio calculations indicate that even for the complex of Fj with the extremely strong hydrogen-bond donor F3F as a model system, the energy of complex formation is very low - only 0.38 kcal mol (MP2/6-31+G //MP2/6-31+G level of theory, ZPE and BSSE correction) [24] (Scheme 2.9). Because of the low polarizabil-... [Pg.31]

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