return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: LSDA/aug-cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -18 7 allene propyne -25
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 1,3-Butadiene 27 51 1,2-Butadiene 1,3-Butadiene -24
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -30 -3 1,2-Butadiene 1-Butyne -27
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 1 17 1,2-Butadiene 2-Butyne -16
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 21 49 Cyclobutene 1,3-Butadiene -29
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 6 49 Cyclobutene 1,3-Butadiene -43
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 62 82 1-Methylcyclopropene 1,2-Butadiene -20
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -52 -42 Methylenecyclopropane 1-Methylcyclopropene -11
C3H6O sketch of Oxetane sketch of Propanal 84 110 Oxetane Propanal -27
C4H8 sketch of cyclobutane sketch of 1-Butene -4 33 cyclobutane 1-Butene -37
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -12 -29 2-Propenoic acid β–Propiolactone 16
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 5 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -39 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -14
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -58 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 6
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 46 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -6
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 6 -29 Butanal Furan, tetrahydro- 36
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 14 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 9
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 1 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -28
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1