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Hydrogen bonding networks in E- or Z-2-(3'-pyridyl)-3-phenylpropenoic (α-pyridylcinnamic) acid assemblies – a molecular modeling study

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Abstract.

The aggregation properties of the stereoisomeric 2-(3'-pyridyl)-3-phenylpropenoic acids (PY3E, PY3Z, α-pyridylcinnamic acids) were studied by the PM3 semiempirical quantum chemical method. Calculations revealed that (aromatic)C–H...N hydrogen bonds made possible the attachment of dimer units. Thus, virtually infinite chains can be built out of PY3E and PY3Z. Three different energy minimized structures were identified: (i) zig-zag, (ii) ladder and (iii) helical configurations.

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Authors and Affiliations

  1. Department of Organic Chemistry, University of Szeged, Dóm tér 8, Szeged, 6720 Hungary E-mail: palinko@chem.u-szeged.hu, , , , , , HU

    Balázs Jójárt & István Pálinkó

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  1. Balázs Jójárt
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  2. István Pálinkó
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Received: 18 August 2001 / Accepted: 22 October 2001 / Published online: 16 November 2001

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Jójárt, B., Pálinkó, I. Hydrogen bonding networks in E- or Z-2-(3'-pyridyl)-3-phenylpropenoic (α-pyridylcinnamic) acid assemblies – a molecular modeling study. J Mol Model 7, 408–412 (2001). https://doi.org/10.1007/s00894-001-0059-4

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  • DOI: https://doi.org/10.1007/s00894-001-0059-4

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