Systematic search of transition state conformations

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

doi:10.1016/S0040-4039(00)60988-7

Systematic search of transition state conformations

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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 language	English (US)
Pages (from-to)	6571-6574
Number of pages	4
Journal	Tetrahedron Letters
Volume	33
Issue number	44
DOIs	https://doi.org/10.1016/S0040-4039(00)60988-7
State	Published - Oct 27 1992

ASJC Scopus subject areas

Biochemistry
Drug Discovery
Organic Chemistry

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10.1016/S0040-4039(00)60988-7

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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.",

author = "Dolata, {Daniel P.} and Spina, {David R.} and Mash, {Eugene A.}",

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T1 - Systematic search of transition state conformations

AU - Dolata, Daniel P.

AU - Spina, David R.

AU - Mash, Eugene A.

PY - 1992/10/27

Y1 - 1992/10/27

N2 - 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.

AB - 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.

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U2 - 10.1016/S0040-4039(00)60988-7

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M3 - Article

AN - SCOPUS:0026786188

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SP - 6571

EP - 6574

JO - Tetrahedron Letters

JF - Tetrahedron Letters

IS - 44

ER -

Systematic search of transition state conformations

Abstract

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