Pathways of the reactions of nucleophilic addition of H2O and HF molecules to formaldehyde in the gas phase and in ... View Full Text


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Article Info

DATE

1998-11

AUTHORS

R. M. Minyaev, A. G. Starikov, E. A. Lepin

ABSTRACT

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 theab 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 gasphase 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. More... »

PAGES

2078-2086

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02494259

DOI

http://dx.doi.org/10.1007/bf02494259

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1035661486


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