Modelització de processos quimicoorgànics. I: complexos d'inclusió

A theoretical study on the inclusion complexes is attempted by use of molecular mechanics calculations. The influence of the complexation on the conformational equilibria of acyclic and cyclic molecules will be studied. The study of the preference shown by some functional groups to be included into certain types of hosts will be also studied. Moreover, the structures of the inclusion complexes of chiral substrates will be studied to be able to predict which enantiomer will produce the most stable complex. The solvation energies for the different molecules involved in the complexations and their complexation energies will be studied by using methods based in molecular dynamics.