T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene”, Mendeleev Commun., 8:4 (1998), 138

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Mendeleev Communications, 1998, Volume 8, Issue 4, Pages 138–139
DOI: https://doi.org/10.1070/MC1998v008n04ABEH000981 (Mi mendc4695)

Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene

T. N. Gribanova, R. M. Minyaev, V. I. Minkin

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Full-text PDF (190 kB)

DOI: https://doi.org/10.1070/MC1998v008n04ABEH000981

Abstract: Concerted low-energy barrier (3.7 kcal mol^–1) double proton exchange in 1,4-dihydroxy-2,3-diformylbuta-1,3-diene has been predicted using ab initio [MP2(fc)/6-31G**] calculations.

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Document Type: Article

Language: English

Citation: T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene”, Mendeleev Commun., 8:4 (1998), 138–139

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https://www.mathnet.ru/eng/mendc/v8/i4/p138

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