420-03-1Relevant academic research and scientific papers
Pathways of the reactions of nucleophilic addition of H2O and HF molecules to formaldehyde in the gas phase and in the complex with formic acid: ab initio calculations
Minyaev,Starikov,Lepin
, p. 2078 - 2086 (1998)
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.
