Molecular Mechanics(MM2) Parametersfor Divinyl Ethers and Aromatic Halide Derivatives

J. Phillip Bowen, V. Vikram Reddy, Donald G. Patterson, Norman L. Allinger

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19 Scopus citations

Abstract

The MM2 force field has now been extended to include divinyl ether derivatives and halo-containing aromatics. Many natural products, synthetic intermediates, structures of theoretical interest, andbiologically important compounds contain aromatichalides and fur an moieties. As the first necessary step in attempting to understand the stereoelectronic effects in complex and biologically interesting molecular structures such as polychlorinated benzodioxins, furans, and biphenyls, we have examined a variety of compounds with aromatic halides and divinyl ether linkages. Full geometry optimized 6-31G* calculations on divinyl ether and related compounds were carried out and usedto augmentavailable experimental information for the development of a complete MM2 force fieldcapable of handling the title compounds. Our results and a new parameter set are presented. In general, our calculations agree well with the available experimental data.

Original languageEnglish (US)
Pages (from-to)5471-5475
Number of pages5
JournalJournal of Organic Chemistry
Volume53
Issue number23
DOIs
StatePublished - Nov 1 1988

All Science Journal Classification (ASJC) codes

  • Organic Chemistry

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    Phillip Bowen, J., Vikram Reddy, V., Patterson, D. G., & Allinger, N. L. (1988). Molecular Mechanics(MM2) Parametersfor Divinyl Ethers and Aromatic Halide Derivatives. Journal of Organic Chemistry, 53(23), 5471-5475. https://doi.org/10.1021/jo00258a014