Table 1 a HOMO–LUMO energy gap. b Chemical quantum descriptors
a | |||
|---|---|---|---|
Phase | HOMO | LUMO | Energy gap |
Gas | − 5.4082 | − 2.6213 | 2.7869 |
DMSO | − 5.3731 | − 2.8109 | 2.5622 |
Ethanol | − 5.3748 | − 2.8060 | 2.5688 |
Water | − 5.3723 | − 2.8134 | 2.5589 |
b | |||||||
|---|---|---|---|---|---|---|---|
Phases | IP | EA | µ | η | Χ | ω | Σ |
Gas | 5.4082 | 2.6213 | 4.013 | 2.7869 | − 4.013 | 2.8919 | 0.179 |
DMSO | 5.3748 | 2.8109 | 4.092 | 2.5622 | − 4.092 | 3.2676 | 0.195 |
Ethanol | 5.3748 | 2.8060 | 4.090 | 1.2844 | − 4.090 | 6.5133 | 0.389 |
Water | 5.3723 | 2.8134 | 4.093 | 1.2795 | − 4.093 | 6.5465 | 0.390 |