Calculations of neon nuclear-spin optical rotation, Verdet and hyperfine constants with configuration-interaction many-body perturbation theory

Savukov, Igor; Filin, Dmytro; Zhu, Y.S.; Castro, R. López; Hilty, Christian

doi:10.1140/epjd/e2019-90431-7

“…Recently, a branch of spectroscopy related to NMR, known as nuclear magneto-optic spectroscopy (NMOS), has been explored both experimentally [4][5][6][7][8][9][10][11] and theoretically. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] In contrast to classical NMR, which detects the signal through electromagnetic induction from the precessing nuclear magnetic moments, NMOS measures how these magnetic moments change the polarization state of the light passing through the sample.…”

Section: Introductionmentioning

confidence: 99%

Nuclear spin-induced optical rotation of functional groups in hydrocarbons

Štěpánek

¹

2020

Phys. Chem. Chem. Phys.

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“…Recently, a branch of spectroscopy related to NMR, known as nuclear magneto-optic spectroscopy (NMOS), has been explored both experimentally [4][5][6][7][8][9][10][11] and theoretically. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] In contrast to classical NMR, which detects the signal through electromagnetic induction from the precessing nuclear magnetic moments, NMOS measures how these magnetic moments change the polarization state of the light passing through the sample.…”

Section: Introductionmentioning

confidence: 99%

“…The interactions between the nuclei and the light, which are mediated by the electron cloud of the molecule, have shown promise for opening new types of spectroscopic measurements, such as observation of dipolar couplings in isotropic liquids 26 or mapping the properties of excited states. 23 So far, five NMOS effects have been described: nuclear spininduced optical rotation (NSOR), [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] nuclear spin-induced circular dichroism (NSCD), [19][20][21][22][23] nuclear spin-induced Cotton-Mouton effect (NSCM), 24,25 nuclear spin-induced Cotton-Mouton effect in an external magnetic field (NSCM-B), 26,27 and nuclear quadrupole-induced Cotton-Mouton effect (NQCM). 28,29 Out of these, only NSOR, a circular birefringence caused by nuclear magnetic moments oriented along the light beam, has been experimentally measured so far.…”

Section: Introductionmentioning

confidence: 99%

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Štěpánek¹

2020

Preprint

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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.

show abstract

“…Recently, a branch of spectroscopy related to NMR, known as nuclear magneto-optic spectroscopy (NMOS), has been explored both experimentally [4][5][6][7][8][9][10][11] and theoretically. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] In contrast to classical NMR, which detects the signal through electromagnetic induction from the precessing nuclear magnetic moments, NMOS measures how these magnetic moments change the polarization state of the light passing through the sample.…”

Section: Introductionmentioning

confidence: 99%

“…The interactions between the nuclei and the light, which are mediated by the electron cloud of the molecule, have shown promise for opening new types of spectroscopic measurements, such as observation of dipolar couplings in isotropic liquids 26 or mapping the properties of excited states. 23 So far, five NMOS effects have been described: nuclear spininduced optical rotation (NSOR), [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] nuclear spin-induced circular dichroism (NSCD), [19][20][21][22][23] nuclear spin-induced Cotton-Mouton effect (NSCM), 24,25 nuclear spin-induced Cotton-Mouton effect in an external magnetic field (NSCM-B), 26,27 and nuclear quadrupole-induced Cotton-Mouton effect (NQCM). 28,29 Out of these, only NSOR, a circular birefringence caused by nuclear magnetic moments oriented along the light beam, has been experimentally measured so far.…”

Section: Introductionmentioning

confidence: 99%

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Štěpánek¹

2020

Preprint

0

View full text Add to dashboard Cite

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.

show abstract

Calculations of neon nuclear-spin optical rotation, Verdet and hyperfine constants with configuration-interaction many-body perturbation theory

Cited by 4 publications

References 28 publications

Nuclear spin-induced optical rotation of functional groups in hydrocarbons

Nuclear spin-induced optical rotation of functional groups in hydrocarbons

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

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