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

Balogh, Zs. and Pálinkó, István (2003) Building dendrimer-like structures from a-phenyl pyrimidylcinnamic acid—a molecular modeling approach. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 623. pp. 11-15. ISSN 0166-1280

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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.

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