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Dopamine dosage is the main reason for panic, fear as well as exhilaration. In this study, it has been shown that the electron negativity of Cl, Br and F ions plays an important role in binding of these ions to dopamine receptors. The nervous quartiles effective drugs have been calculated via NMR and NBO approach. Moreover, the HOMO-LUMO energy gap of dopamine and its halogenated derivatives have been calculated at the B3LYP/6-31G* level. These calculations are so important in order to investigate many other diseases since it can exhibit the ability and relation between electron acceptor represents and electron donation in any brain activities. Finally, the accuracy of calculated result has confirmed by comparing the results to the experimental data.

NMR and NBO investigation of Dopamine properties in point view of Brain activities