[en] Optimized geometries of nine ⁹⁹Tc^m-Q complexes are obtained using simulated annealing method and Monte Carlo method of molecular dynamics. Then the structures of these complexes are optimized by molecular mechanics, and further optimized by semi-empirical quantum mechanics method--ZINDO/1 and the electronic structures are calculated. The result revealers that there is a curve correlation between the heart uptake and the dipole moment and the acme of the curve may be inferable in the range from 7 to 9, and that heart uptake has some relationship with E_LUMO