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Zero-point vibrational effects on proton shieldings: functional-group contributions from ab initio calculations

K Ruud1, P O Astrand, P R Taylor

  • 1San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive MC0505, La Jolla, California 92093-0505, USA.

Journal of the American Chemical Society
|July 18, 2001
PubMed
Summary

Zero-point vibrational motion significantly impacts nuclear magnetic shielding constants in organic molecules. These vibrational corrections are crucial for accurate chemical shift calculations and are transferable for hydrogen atoms.

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