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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 initiocalculations

✍ Scribed by R. M. Minyaev; A. G. Starikov; E. A. Lepin


Publisher
Springer
Year
1998
Tongue
English
Weight
779 KB
Volume
47
Category
Article
ISSN
1573-9171

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Semiempirical AM1, MNDO-PM3, and MNDO/M, as well as ab initio Hartree-Fock and Moller-Plesset calculations using the 4-31G, 6-31G(d,p), and 6-31 +G(d,p) basis sets have been done on the water-assisted addition of water to formaldehyde. Ab initio methods predict a reduction of 30% of the bimolecular