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Reliability of the association constants of 1:1 molecular complexes from NMR data

✍ Scribed by Gino Carta; Guido Crisponi; Adolfo Lai


Publisher
Elsevier Science
Year
1982
Weight
289 KB
Volume
48
Category
Article
ISSN
0022-2364

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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-liqui