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A molecular orbital study on the conformational properties of dopamine [1,2-ben...

The results of a series of ab initio (3-21G) and semiempirical (PM3) molecular orbital (MO) calculations on neutral, zwitterionic and cationic forms of dopamine [1,2-benzenediol-4(2-aminoethyl)] are reported. In particular, optimised geometries, relative stabilities, dipole moments and electron charge distributions for the relevant conformational states of the studied molecules are presented and the conformatio...