Intermolecular hydrogen bonding interactions between α-phenyl furylcinnamic acid stereoisomers studied by semiempirical quantum chemical method

E. Talabér, Z. Paksi, I. Pálinkó

Research output: Article

1 Citation (Scopus)

Abstract

The possibilities of intermolecular hydrogen bonding interactions were studied between 2-phenyl-3(2′-furyl)propenoic acid and 2-phenyl-3(3′-furyl)propenoic acid stereoisomers α-phenyl furylcinnamic acids) by semiempirical quantum chemical method. Calculations revealed that long-range ordering was only possible between the hydrogen-bonded dimers of the Z isomers. Then, the chain-like structures were held together by (phenyl)C-H···(furyl)O close contacts. However, the chain length could not be increased infinitely, it was limited to the pentamer of dimers. If the propenoic acid held two furyl substituents, the dimers of both stereoisomers, due to steric congestion, lost the possibility of intermolecular hydrogen bonding.

Original languageEnglish
Pages (from-to)37-41
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume620
Issue number1
DOIs
Publication statusPublished - jan. 3 2003

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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