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Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

preprint
submitted on 25.05.2020 and posted on 27.05.2020 by Petr Štěpánek
Nuclear spin-induced optical rotation (NSOR) is a nuclear magneto-optic effect manifesting as a change of polarization of light induced by nuclear magnetic moments within a molecule. NSOR probes molecular optical properties through localized nuclear interactions and has a potential to be developed into a new spectroscopic tool. However, so far the connection between the molecular structure and NSOR response has not been systematically investigated. To obtain insight into this relation and to assess its viability as a foundation for a new spectroscopic method, NSOR of a set of hydrocarbon molecules with various structural motifs is theoretically investigated using density functional theory calculations. The results reveal that NSOR intensities are correlated with several structural features of the molecules, such as the position of the nucleus in the carbon chain, isomerism and presence of nearby unsaturated groups. Specific patterns connecting NSOR to the local chemical environment of the nucleus can be observed. It is also shown that this effect can be to a good approximation modelled as a sum of individual contributions from nearby chemical groups, allowing for a rapid estimation of its values. The demonstrated systematic dependence of NSOR signal on the molecular structure is a desirable feature for theoretical and experimental development of new spectroscopic methods based on this phenomenon.

Funding

Academy of Finland (Grant 316180)

Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533)

History

Email Address of Submitting Author

petr.stepanek@oulu.fi

Institution

University of Oulu

Country

Finland

ORCID For Submitting Author

0000-0001-5000-8180

Declaration of Conflict of Interest

no conflict of interest

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in Physical Chemistry Chemical Physics

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