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Nuclear spin circular dichroism
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
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2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 13, 4869849Article in journal (Refereed) Published
Abstract [en]

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2014. Vol. 140, no 13, 4869849
Keyword [en]
Ethylene, Optical rotation, Polarization, Complex polarization propagator, Density-functional theory calculations, Hyperfine interactions, Linearly polarized light, Magnetic circular dichroisms, Nuclear magnetization, Quadratic response functions, Second-order interaction, Spin dynamics, alcohol, benzene, benzoquinone, benzoquinone derivative, ethylene derivative, chemistry, circular dichroism, magnetic field, procedures, quantum theory, Benzoquinones, Ethanol, Ethylenes, Magnetic Fields
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198723DOI: 10.1063/1.4869849ISI: 000334577300004PubMedID: 24712776ScopusID: 2-s2.0-84898013309OAI: oai:DiVA.org:kth-198723DiVA: diva2:1059117
Note

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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