ab initio Study on the n-n Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes

摘要

This study emphasizes on the tc-tc stacking and halogen interaction among chlorobenzene in comparison to the interactions in chloro substituted ethene systems. Studies of the stacked chlorobenzene systems, reveal that the n-n stacking interactions energy of the staggered conformation (dihedral angle 120°) gives much more stable stacked model than that of others. We have also studied the variation of k-k stacking interaction in chloro substituted ethene systems (monochloroethene, dichloroethene, trichloroethene and tetrachloroethene) to compare the change in interaction energy values. Among all the chloro substituted ethene systems, stacked tetrachloroethene monomer gives more stable conformation with more negative interaction energy value.