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Issue 16, 2019
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The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole

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Abstract

Conformational changes of the monomeric safrole (5-(2-propenyl)-1,3-benzodioxole) isolated in low temperature xenon matrices were induced thermally or using narrow-band UV radiation. The rotation of the allyl group taking place in the studied matrices was followed by FTIR spectroscopy. Safrole represents a challenging example of a flexible molecule highlighting the importance of dispersion interactions and anharmonic effects in the structural, spectroscopic and energetic analysis. Structures of the safrole conformers, their energetics and infrared spectra have been calculated using various computational methods ranging from density functional theory (DFT) to coupled cluster (CC). The best theoretical results were obtained by integrating CCSD(T) energies including complete basis set extrapolation and core-valence corrections with B2PLYP-D3 equilibrium structures and hybrid B2PLYP-D3/B3LYP-D3 anharmonic computations for IR spectra and thermodynamics.

Graphical abstract: The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole

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Publication details

The article was received on 15 Feb 2019, accepted on 26 Mar 2019 and first published on 27 Mar 2019


Article type: Paper
DOI: 10.1039/C9CP00926D
Phys. Chem. Chem. Phys., 2019,21, 8352-8364

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    The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole

    H. Zhang, J. Krupa, M. Wierzejewska and M. Biczysko, Phys. Chem. Chem. Phys., 2019, 21, 8352
    DOI: 10.1039/C9CP00926D

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