return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3LYPultrafine/6-31+G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 44 51 1,2-Butadiene 1,3-Butadiene -7
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -24 -3 1,2-Butadiene 1-Butyne -20
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 61 49 Cyclobutene 1,3-Butadiene 12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -61 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -35 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -10
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 43 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -9