Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules. 2. DFT results

The B3LYP hybrid DFT method was applied to calculate the permanent electric dipole moments of aliphatic hydrocarbon molecules. For most of the molecules, it was found that the B3LYP results are in good agreement with the calculated data published previously and with the experimental values. For molecules that contain conjugate C=C and C equivalent to C bonds, the DFT calculated values are closer to the experimental ones. The situation is the reverse for molecules containing conjugate C=C bonds. The experimental predictions of the dipole moment for 1-buten-3-yne range from 0.22 to 0.44 D, whereas DFT supports a value of similar to 0.39 D.