Conformational analysis and reactivity of the naratriptan molecule at the semi-empirical levels AM1, PM3, RM1, PM6 and PM7, in the gas and aqueous phase
Abstract
In the present work a conformational search for the naratriptan molecule in gas and aqueous phases was done at a semiempirical level, and employing the methods AM1, PM3, RM1, PM6 and PM7. Also, the distribution of the conformers both phases was evaluated. Finally, it is reported an analysis of the reactivity of the naratriptan molecule using the frontier orbital HOMO and LUMO.
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References
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