T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “<i>Ab initio</i> study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene”, Mendeleev Commun., 1998, Volume 8, Issue 4,Pages <nobr>138

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

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.

Language: English

DOI: 10.1070/MC1998v008n04ABEH000981