Reactant |
R |
LUMO |
HOMO |
LUMO1-HOMO2
|
LUMO2-HOMO1
|
2a’ |
H |
0.07888 |
-0.03095 |
/ |
/ |
1a’ |
Ph |
-0.04827 |
-0.23293 |
-0.01732 |
0.31181 |
1b’ |
p-CH3C6H4
|
-0.04422 |
-0.22678 |
-0.01327 |
0.30566 |
1c’ |
m-CH3C6H4
|
-0.04469 |
-0.23028 |
-0.01374 |
0.30916 |
1d’ |
o-CH3C6H4
|
-0.04658 |
-0.22958 |
-0.01563 |
0.30846 |
1e’ |
PhEt |
-0.04314 |
-0.22572 |
-0.01219 |
0.30460 |
1f’ |
p-OCH3C6H4
|
-0.04520 |
-0.22807 |
-0.01425 |
0.30695 |
1g’ |
p-FC6H4
|
-0.04904 |
-0.23363 |
-0.01809 |
0.31251 |
1h’ |
m-FC6H4
|
-0.05706 |
-0.24011 |
-0.02611 |
0.31899 |
1i’ |
o-FC6H4
|
-0.05488 |
-0.23648 |
-0.02393 |
0.31536 |
1j’ |
p-ClC6H4
|
-0.05932 |
-0.23764 |
-0.02837 |
0.31652 |
1k’ |
m-ClC6H4
|
-0.06043 |
-0.24262 |
-0.02948 |
0.32150 |
1l’ |
o-ClC6H4
|
-0.05903 |
-0.23913 |
-0.02808 |
0.31801 |
1m’ |
p-BrC6H4
|
-0.05962 |
-0.23642 |
-0.02867 |
0.31530 |
1n’ |
Thiophene |
-0.04608 |
-0.23110 |
-0.01513 |
0.30998 |
1o’ |
n-Pr |
-0.03354 |
-0.24335 |
-0.00259 |
0.32223 |