return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/6-31+G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 17 7 allene propyne 10
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 53 51 1,2-Butadiene 1,3-Butadiene 2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 42 51 1,2-Butadiene 1,3-Butadiene -10
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 7 -3 1,2-Butadiene 1-Butyne 10
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 47 49 Cyclobutene 1,3-Butadiene -2
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 36 49 Cyclobutene 1,3-Butadiene -14
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 64 82 1-Methylcyclopropene 1,2-Butadiene -18
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -42 -42 Methylenecyclopropane 1-Methylcyclopropene -1
C4H8 sketch of cyclobutane sketch of 1-Butene 24 33 cyclobutane 1-Butene -9
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -37 -29 2-Propenoic acid β–Propiolactone -8
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 4 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -27 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -66 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -2
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 51 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -32 -29 Butanal Furan, tetrahydro- -3
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 6 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 1
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 14 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -15