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Conformational analysis of spiro-epoxides by principal component analysis of molecular dynamics trajectories

Abstract

A new procedure for full conformational analyses comprising statistical analysis of molecular dynamics trajectories was developed and applied. The method included coordinate space sampling by molecular dynamics simulations, reduction of dimensionality using tensor decomposition tools, determination of probability distributions in reduced space, and finally the search for all of the strict extrema points of probability distributions. These extracted extrema points formed an initial guess for geometry optimization and clustering of conformers. Complete conformational space for 1-oxaspiro[2,5]octane and its cis- and trans- 4-, 5- and 6-methyl substituted derivatives was also determined. In each case, eight conformers were found with two chair-like conformers predominant at room temperature. It was found that chair-like conformers with an epoxide ring oxygen atom in the pseudo-axial position had less strain, as well as all of their conformers with the methyl substituent in equatorial position on a cyclohexane moiety.

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Publication details

The article was received on 16 Aug 2017, accepted on 01 Nov 2017 and first published on 07 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05600A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Conformational analysis of spiro-epoxides by principal component analysis of molecular dynamics trajectories

    T. Hrenar, I. Primožič, D. Fijan and M. Majerić Elenkov, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05600A

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