Russian Chemical Bulletin p. 2078 - 2086 (1998)
Update date:2022-08-10
Topics:
Minyaev
Starikov
Lepin
The gradient pathways of the reactions of nucleophilic addition of H2O and HF molecules to formaldehyde in the gas phase and in the XH...H2CO...HC(O)OH complex (X = OH, F) were calculated by the ab initio RHF/6-31G**, MP2(fc)/6-31G**, and MP2(full)/6-311++G** methods. Both reactions proceed concertedly. The formation of H-bonded bimolecular pre-reaction complexes is the initial stage of the gas-phase reactions; at the same time, no indications of the formation of stable π-complexes were found on the potential energy surfaces of systems under study. The calculated energy barriers to the gas-phase reactions exceed 40 kcal mol-1, while those to reactions in the complex XH...H2CO...HC(O)OH (X = OH, F) become more than halved.
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