Building dendrimer-like structures from α-phenyl pyrimidylcinnamic acid—a molecular modeling approach

Abstract

The possibilities of building dendrimer-like structures were studied between the dimers of Z-2-phenyl-3(5′-pyrimidyl)propenoic acid by the PM3 semiempirical quantum chemical method. Calculations revealed that (phenyl)C–H⋯N hydrogen bonds, due to steric reasons, cannot be the interactions keeping the dimer units together in dendrimer-like structures. Nevertheless, the clusters of prearranged molecules remained ordered after optimization. Thus, in accordance with experimental observations of others, molecular modeling also indicated that a loosely bonded (kept together by van der Waals forces) but still dendrimer-like arrangement may be constructed from suitable molecules.