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Effects of molecular association on the NMR shielding constants in acetonitrile

✍ Scribed by Karol Jackowski

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
279 KB
Volume
194
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio results for the shielding constants in acetonitrile were calculated for the isolated molecule, the antiparallel dimer and the antiparallel trimer. It was found that the association effects calculated at the SCF approximation could be successfully compared with experimental NMR gas-to-liquid shifts. Calculated anisotropies of ~ 3C and ~SN shielding constants for the cyano group are also consistent with the latest experimental results.

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