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

Zs Balogh, I. Pálinkó

Research output: Contribution to journalArticle

2 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)11-15
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume623
Issue number1-3
DOIs
Publication statusPublished - Apr 4 2003

Keywords

  • Dendrimer-like structures
  • Molecular modeling
  • PM3 method
  • Van der Waals interactions
  • Z-2-phenyl-3(5′pyrimidyl)propenoic acid

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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