Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes
Table 1
Energy of transition states TS1 and TS2 for all compounds (kJ/mol).
A (product)
TS1
TS2
Energy
B (product)
TS1
TS2
Energy
3a
30.1
43.2
−50.2
4b
40.4
52.8
−45.6
3b
33.4
45.2
−35.3
4c
38.6
51.0
−44.3
3c
32.4
41.6
−43.6
4d
37.1
49.2
−48.5
3d
31.2
42.3
−45.8
4e
41.3
45.1
−52.7
3e
33.5
44.2
−47.4
4f
45.2
51.4
−48.2
3f
28.59
38.6
−45.66
4g
48.1
55.9
−45.1
3g
32.8
42.1
−50.6
4h
35.1
44.1
−47.3
3h
34.0
46.8
−49.4
4i
30.3
39.4
−50.3
3i
35.7
48.6
−47.5
4j
32.1
40.1
−48.5
3j
33.2
44.3
−59.6
4k
27.8
38.9
−49.2
3k
33.7
45.1
−54.1
3l
33.9
45.7
−53.8
3m
35.8
49.9
−55.7
Reaction A: styrene and its derivatives (1a–1l) with isobutyraldehyde; reaction B: aldehyde derivatives (2b–2k) with styrene.
