Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 16, 2019
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
15 Feb 2019
Accepted
26 Mar 2019
First published
27 Mar 2019

Phys. Chem. Chem. Phys., 2019,21, 8352-8364
Article type
Paper

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

Social activity

Search articles by author

Spotlight

Advertisements