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Proton chemical shift tensors in neutral and ionic OH⋯O hydrogen bonds

✍ Scribed by Celeste McMichael Rohlfing; Leland C. Allen; Robert Ditchfield

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
273 KB
Volume
86
Category
Article
ISSN
0009-2614

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✦ Synopsis

Proton nuclear magnctlc shxldmg tensors arc calculated for some O-H...0 hydrogen bonds. (H302); (HzO)z, and (H50~)+. The effects of charge, geometry. and bws set are stuled. Agreement ~7th single crystal p&cd NhlR evperimcnts is obtamcd. A Itneer dependence betwcn the proton chcmwal shift and the 0.. 0 separation IS observed, correcting a prcnoos mismterpretation of the data

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