Journal of Chemistry / 2022 / Article / Tab 2 / 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 .
molecules EHOMO ELUMO μ η S ω 1 −6.14043 −0.79347 −3.46695 2.673481 0.374044 2.247962 1a −6.42751 −1.75865 −4.09308 2.334432 0.42837 3.588302 1b −5.92111 −0.69742 −3.30927 2.611848 0.382871 2.096454 1c −5.93826 −0.69007 −3.31416 2.624093 0.381084 2.092853 1d −6.31132 −1.36654 −3.83893 2.472391 0.404467 2.980387 1e −6.63159 −1.72871 −4.18015 2.451439 0.407924 3.563965 1f −6.27377 −1.12218 −3.69797 2.575793 0.38823 2.654526 1g −6.44873 −1.1396 −3.79417 2.654569 0.376709 2.711494 1h −6.3739 −1.13415 −3.75403 2.619875 0.381698 2.689582 1i −6.15077 −0.87619 −3.51348 2.63729 0.379177 2.340389 1j −6.14288 −1.07837 −3.61063 2.532256 0.394905 2.574114 1k −6.3603 −1.08735 −3.72383 2.636474 0.379294 2.629815 1L −5.62778 −1.35647 −3.49212 2.135655 0.46824 2.855079 2a −6.46588 −0.13116 −3.29852 3.16736 0.31572 1.717553 2b −6.56901 −0.48 −3.5245 3.044503 0.328461 2.040092 2c −6.65391 −0.60027 −3.62709 3.026816 0.33038 2.173205 2d −6.58506 −0.49987 −3.54246 3.042598 0.328666 2.062226 2e −6.56193 −0.57796 −3.56995 2.991986 0.334226 2.129777 2f −6.44982 −0.48027 −3.46505 2.984775 0.335034 2.011301 2g −6.7135 −0.54912 −3.63131 3.08219 0.324445 2.139128 2h −6.47812 −0.55429 −3.51621 2.961917 0.337619 2.087111 2i −6.53309 −0.54476 −3.53893 2.994162 0.333983 2.091403 2j −6.6667 −0.643 −3.65485 3.01185 0.332022 2.217557 2k −6.63867 −0.55973 −3.5992 3.039469 0.329005 2.131003 PhI(OAc)2 −6.23839 −1.79048 −4.01444 2.223955 0.449649 3.623212