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Cooperative atomic migrations in the associates of formic acid molecule with H2O...X systems (X=CH3OH,NH2OH,H2O2, HOF,and H2O)
Authors:R M Minyaev
Abstract:The pathways and activation barriers of cooperative biproton migrations in the associates of the formic acid molecule with H2O and X molecules (X=CH3OH, NH2OH, H2O2, FOH, and H2O) are calculated by an ab initio method (3-21G and 6-31G** basis sets). A cooperative triproton transfer occurs in the system with X=H2O. The activation barriers of this transfer calculated in the 3-21G and 6-31G** basis sets are 6.94 and 27.29 (through the structure of C2 symmetry) or 7.99 and 26.08 kcal/mole (through the structure of Cs symmetry), respectively. In the systems with X=H3COH, HOOH, and FOH, the biproton transfer is accompanied by synchronous shifts of two hydroxyl groups and overcomes high activation barriers (>40 kcal/mole), which is accounted for by poor stereochemical similarity for the low-barrier cooperative processes in the given molecular associates. Scientific Research Institute of Physical and Organic Chemistry, Rostov State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 5, pp. 845–858, September–October, 1996. Translated by I. Izvekova
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