Systematic search of transition state conformations

Daniel P. Dolata, David R. Spina, Eugene A Mash

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Structural axioms for modeling transition states (TSs) for the addition of nucleophiles to carbonyl compounds have been added to WIZARD. These axioms are largely based on Houk's studies and MM2 parameters. With these axioms WIZARD is capable of rapidly and systematically searching the conformational space of TSs for such reactions. The resulting TS conformations were validated by MM2 and MOPAC. The theoretical results and experimental observations are in good agreement.

Original languageEnglish (US)
Pages (from-to)6571-6574
Number of pages4
JournalTetrahedron Letters
Volume33
Issue number44
DOIs
StatePublished - Oct 27 1992

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Carbonyl compounds
Nucleophiles
Conformations

ASJC Scopus subject areas

  • Biochemistry
  • Organic Chemistry
  • Drug Discovery

Cite this

Systematic search of transition state conformations. / Dolata, Daniel P.; Spina, David R.; Mash, Eugene A.

In: Tetrahedron Letters, Vol. 33, No. 44, 27.10.1992, p. 6571-6574.

Research output: Contribution to journalArticle

Dolata, Daniel P. ; Spina, David R. ; Mash, Eugene A. / Systematic search of transition state conformations. In: Tetrahedron Letters. 1992 ; Vol. 33, No. 44. pp. 6571-6574.
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