Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones

Abstract

Using the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones and 34 tropolones molecules have been computed. The potentials of the above approaches for the evaluation of m have been revealed. The correlations mexper = bmtheor have been established.

Keywords

• semiempirical quantum chemical method
• dipole moment
• theory - experimental correlation
• tropones
• tropolones