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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

From: Structures in solid state and solution of dimethoxy curcuminoids: regioselective bromination and chlorination

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