Research Article

Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes

Table 2

HOMO (EHOMO) and LUMO (ELUMO) energies, and quantum molecular descriptors, all in eV, for styrene derivatives (1a–1l) and aldehyde radicals(2a–2k) and PhI(OAc)2.

moleculesEHOMOELUMOμηSω

1−6.14043−0.79347−3.466952.6734810.3740442.247962
1a−6.42751−1.75865−4.093082.3344320.428373.588302
1b−5.92111−0.69742−3.309272.6118480.3828712.096454
1c−5.93826−0.69007−3.314162.6240930.3810842.092853
1d−6.31132−1.36654−3.838932.4723910.4044672.980387
1e−6.63159−1.72871−4.180152.4514390.4079243.563965
1f−6.27377−1.12218−3.697972.5757930.388232.654526
1g−6.44873−1.1396−3.794172.6545690.3767092.711494
1h−6.3739−1.13415−3.754032.6198750.3816982.689582
1i−6.15077−0.87619−3.513482.637290.3791772.340389
1j−6.14288−1.07837−3.610632.5322560.3949052.574114
1k−6.3603−1.08735−3.723832.6364740.3792942.629815
1L−5.62778−1.35647−3.492122.1356550.468242.855079
2a−6.46588−0.13116−3.298523.167360.315721.717553
2b−6.56901−0.48−3.52453.0445030.3284612.040092
2c−6.65391−0.60027−3.627093.0268160.330382.173205
2d−6.58506−0.49987−3.542463.0425980.3286662.062226
2e−6.56193−0.57796−3.569952.9919860.3342262.129777
2f−6.44982−0.48027−3.465052.9847750.3350342.011301
2g−6.7135−0.54912−3.631313.082190.3244452.139128
2h−6.47812−0.55429−3.516212.9619170.3376192.087111
2i−6.53309−0.54476−3.538932.9941620.3339832.091403
2j−6.6667−0.643−3.654853.011850.3320222.217557
2k−6.63867−0.55973−3.59923.0394690.3290052.131003
PhI(OAc)2−6.23839−1.79048−4.014442.2239550.4496493.623212