Issue 4, 1998

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

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.

Article information

Article type
Paper

Mendeleev Commun., 1998,8, 138-139

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 and V. I. Minkin, Mendeleev Commun., 1998, 8, 138 DOI: 10.1070/MC1998v008n04ABEH000981

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