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Endohedral magnetic shielding in fullerenes. A GIAO CPHF study

✍ Scribed by Jerzy Cioslowski

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
325 KB
Volume
227
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio GIAO CPHF calculations on the NMR chemical shifts of the noble gas guests in the He@&,, Ne@Cso, He&&g,-, He@& and HeaCT endohedral complexes are reported. Changes in shifts experienced by the guests upon encagement are found to be sensitive to the host geometries but only weakly dependent on the noble gas atom. For the He@Cso complex, good agreement between the shift calculated at the GIAO CPHF/6-3 1 G&DZP level of theory and its experimental counterpart is obtained, and the differences among previous theoretical predictions are resolved. A simple theory explaining the observed trends in chemical shifts is outlined.

' Interface to TURBOMOLE and conversion to the direct CPHF algorithm by J. Cioslowski.

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