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Electric field effects on proton magnetic shielding in some binary hydrides

✍ Scribed by Martin Grayson; William T. Raynes

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 525 KB
Volume: 218
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1477-x

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✦ Synopsis

The coeffkients which determine the electric field dependence of the mean proton shielding to second order in the field have been calculated by a finite field method at the SCF level for the binary hydrides CH4, NHs, HaO, HF, SiH4, PHs, HrS and HCl. The paramagnetic parts of the coefftcients are considerably smaller in magnitude than those found previously for the coefficients for "C, 14N, I'0 and r9F shielding. As before, however, the largest paramagnetic terms occur when the electric and magnetic fields are perpendicular. The calculations show that some early experimental values of the coefficients were erroneous due probably to approximations in the rather crude models with which experimental data were interpreted.

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