Table 2 Computed total energies, total energy stabilization, homo-lumo gaps and dipole moments of dimethoxy curcuminoids 2 in gas phase and CH 2 Cl 2 solution
Comp. | Energy [kJ/mol] | Relative energy [kJ/mol] | HOMO [kJ/mol] | LUMO [kJ/mol] | HOMO-LUMO [kJ/mol] | λ max [nm] | μ [D] | |
|---|---|---|---|---|---|---|---|---|
2a | vacuum | -3523956.5 | 0.0 | -535.2 | -200.1 | 335.1 | 356.94 | 4.47 |
CH2Cl2 | -3524019.7 | -63.1 | -548.8 | -221.0 | 327.8 | 364.97 | 5.12 | |
2b | vacuum | -3524001.7 | 0.0 | -487.3 | -172.4 | 314.9 | 379.89 | 0.55 |
CH2Cl2 | -3524072.5 | -70.8 | -498.8 | -199.6 | 299.2 | 399.81 | 1.02 | |
2c | vacuum | -3523983.0 | 0.0 | -508.6 | -195.3 | 313.3 | 381.79 | 2.15 |
CH2Cl2 | -3524048.2 | -65.2 | -512.9 | -217.8 | 295.1 | 405.46 | 2.72 | |
2d | vacuum | -3523987.1 | 0.0 | -492.1 | -167.1 | 325.0 | 368.08 | 4.01 |
CH2Cl2 | -3524055.6 | -68.5 | -511.1 | -195.2 | 315.9 | 378.65 | 5.03 | |
2e | vacuum | -3523976.9 | 0.0 | -501.5 | -193.6 | 307.9 | 388.45 | 3.57 |
CH2Cl2 | -3524044.3 | -67.4 | -505.4 | -215.2 | 290.2 | 412.22 | 4.49 | |
2f | vacuum | -3523995.5 | 0.0 | -543.7 | -204.9 | 338.8 | 353.07 | 4.99 |
CH2Cl2 | -3524061.7 | -66.2 | -551.4 | -225.5 | 325.9 | 367.03 | 6.17 | |