Ab initio molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na+ [2.2.2]cryptand Na−]
Keyword(s):
Free Ion
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NMR shielding constants for Na− and Na+ are computed and analyzed based on ab initio molecular dynamics of [Na+ [2.2.2]cryptand Na−] in methylamine. The analysis shows why solvated sodite ions exhibit free ion-like behavior in NMR experiments.
2017 ◽
Vol 56
(13)
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pp. 7384-7396
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2019 ◽
Keyword(s):