✦ LIBER ✦

On molecular orbital theories of NMR chemical shifts

✍ Scribed by R. Ditchfield

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 312 KB
Volume: 15
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80149-0

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✦ Synopsis

Carbon and proton NhfR chemical shifts are calculated for some small polyntomic molecules using ab-initio rnolecu!nr orbital theory with a minimal basis set of gauge invaiant atomic orbit& (GWO). The results are compared with those obtained without gauge factor!; and both sets of calculated values are compared with experiment. The overall agreement with experiment is much better for the GIAO results parkularly for proton chemical shifts.

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