High-Field NMR Determination of Magnetic Susceptibility Tensors and Angular Correlation Factors of Halomethanes

A. A. Bothner-by; J. Dadok; P. K. Mishra; P. C.M. Van Zijl

doi:10.1021/ja00248a009

High-Field NMR Determination of Magnetic Susceptibility Tensors and Angular Correlation Factors of Halomethanes

A. A. Bothner-by, J. Dadok, P. K. Mishra, P. C.M. Van Zijl

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

Quadrupolar splittings in the high-resolution deuteron spectra of deuterated haloforms (CX₃ ²H, X = Cl, Br, I) and methylene halides (CX₂ ¹H²H) have been measured at 14.35 T (93.5 MHz) and used to determine the anisotropy or asymmetry of their molecular magnetic susceptibility tensors. By combination with the known isotropic susceptibilities, the principal susceptibility tensors have been deduced and decomposed into bond susceptibility tensors. Neither the average susceptibilities nor the principal susceptibility tensor elements of the complete halomethane series follow Pascal's additivity rules. The phenomenon is tentatively attributed to a variable paramagnetic contribution perpendicular to the C-X bond. Angular correlation Kirkwood g₂factors have been determined for CHC1₃and CHBr₃and are compared with available literature data.

Original language	English (US)
Pages (from-to)	4180-4184
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	109
Issue number	14
DOIs	https://doi.org/10.1021/ja00248a009
State	Published - Jul 1 1987
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja00248a009

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title = "High-Field NMR Determination of Magnetic Susceptibility Tensors and Angular Correlation Factors of Halomethanes",

abstract = "Quadrupolar splittings in the high-resolution deuteron spectra of deuterated haloforms (CX3 2H, X = Cl, Br, I) and methylene halides (CX2 1H2H) have been measured at 14.35 T (93.5 MHz) and used to determine the anisotropy or asymmetry of their molecular magnetic susceptibility tensors. By combination with the known isotropic susceptibilities, the principal susceptibility tensors have been deduced and decomposed into bond susceptibility tensors. Neither the average susceptibilities nor the principal susceptibility tensor elements of the complete halomethane series follow Pascal's additivity rules. The phenomenon is tentatively attributed to a variable paramagnetic contribution perpendicular to the C-X bond. Angular correlation Kirkwood g2factors have been determined for CHC13and CHBr3and are compared with available literature data.",

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T1 - High-Field NMR Determination of Magnetic Susceptibility Tensors and Angular Correlation Factors of Halomethanes

AU - Bothner-by, A. A.

AU - Dadok, J.

AU - Mishra, P. K.

AU - Van Zijl, P. C.M.

PY - 1987/7/1

Y1 - 1987/7/1

N2 - Quadrupolar splittings in the high-resolution deuteron spectra of deuterated haloforms (CX3 2H, X = Cl, Br, I) and methylene halides (CX2 1H2H) have been measured at 14.35 T (93.5 MHz) and used to determine the anisotropy or asymmetry of their molecular magnetic susceptibility tensors. By combination with the known isotropic susceptibilities, the principal susceptibility tensors have been deduced and decomposed into bond susceptibility tensors. Neither the average susceptibilities nor the principal susceptibility tensor elements of the complete halomethane series follow Pascal's additivity rules. The phenomenon is tentatively attributed to a variable paramagnetic contribution perpendicular to the C-X bond. Angular correlation Kirkwood g2factors have been determined for CHC13and CHBr3and are compared with available literature data.

AB - Quadrupolar splittings in the high-resolution deuteron spectra of deuterated haloforms (CX3 2H, X = Cl, Br, I) and methylene halides (CX2 1H2H) have been measured at 14.35 T (93.5 MHz) and used to determine the anisotropy or asymmetry of their molecular magnetic susceptibility tensors. By combination with the known isotropic susceptibilities, the principal susceptibility tensors have been deduced and decomposed into bond susceptibility tensors. Neither the average susceptibilities nor the principal susceptibility tensor elements of the complete halomethane series follow Pascal's additivity rules. The phenomenon is tentatively attributed to a variable paramagnetic contribution perpendicular to the C-X bond. Angular correlation Kirkwood g2factors have been determined for CHC13and CHBr3and are compared with available literature data.

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High-Field NMR Determination of Magnetic Susceptibility Tensors and Angular Correlation Factors of Halomethanes

Abstract

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