Computational-Based Studies Applied in Property/Activity Relationships

Computational-Based Studies Applied in Property/Activity Relationships

Activity Relationships of Thiophene and Pyrrole Derivatives

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This work involves a basic and applied research on the two cores of the thiophene and pyrrole, the aim is to predict the chemical reactivity and biological activity and to establish a pharmacophore model for new bioactive molecules.The Computational Chemistry methods used in our work are: quantum methods, empirical methods. These methods were used to determine the structural parameters, electronics and energy associated with molecules studied. This study shows similar results between these various methods of calculation. The nature of such substituent (donor, acceptor) affects the electronic a...