Table 3 The calculated values of ground state dipole moment (µtot in Debye) and linear polarizability (a0 in a.u.) of all the designed molecules in solvents (water, benzene and ethanol) at M06-2X level of theory.
Compounds | Water | Benzene | Ethanol | |||
|---|---|---|---|---|---|---|
µtot | α0 | µtot | α0 | µtot | α0 | |
R1 | 0.00 | 396.60 | 0.00 | 341.99 | 0.00 | 391.39 |
IM1 | 13.30 | 482.03 | 12.40 | 417.98 | 13.24 | 475.89 |
IM2 | 10.65 | 477.15 | 9.79 | 412.79 | 10.59 | 470.95 |
IM3 | 13.36 | 483.28 | 12.58 | 416.75 | 13.30 | 476.83 |
R2 | 0.00 | 602.91 | 0.00 | 505.86 | 0.00 | 593.38 |
IM4 | 6.03 | 671.09 | 6.06 | 554.13 | 6.05 | 659.53 |
IM5 | 5.59 | 669.18 | 5.12 | 551.40 | 5.55 | 657.52 |
IM6 | 6.16 | 669.91 | 6.29 | 551.12 | 6.18 | 658.05 |
R3 | 0.00 | 681.72 | 0.00 | 565.15 | 0.00 | 669.93 |
IM7 | 5.29 | 748.23 | 5.35 | 609.62 | 5.31 | 734.31 |
IM8 | 4.52 | 746.65 | 4.08 | 607.47 | 4.48 | 732.63 |
IM9 | 5.48 | 746.80 | 5.62 | 606.29 | 5.50 | 732.54 |
