return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: LSDA/6-31G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -19 7 allene propyne -26
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 36 51 1,2-Butadiene 1,3-Butadiene -15
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 22 51 1,2-Butadiene 1,3-Butadiene -30
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -33 -3 1,2-Butadiene 1-Butyne -30
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 3 17 1,2-Butadiene 2-Butyne -14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 16 49 Cyclobutene 1,3-Butadiene -33
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 1 49 Cyclobutene 1,3-Butadiene -48
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 58 82 1-Methylcyclopropene 1,2-Butadiene -24
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal 85 110 Oxetane Propanal -25
C4H8 sketch of cyclobutane sketch of 1-Butene -7 33 cyclobutane 1-Butene -40
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -2 -29 2-Propenoic acid β–Propiolactone 27
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 4 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -44 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -18
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -55 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 9
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 41 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -11
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 4 -29 Butanal Furan, tetrahydro- 34
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 17 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 12
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 0 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -29
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -0