engleski

A comparison of calculated and experimental 15N-NMR chemical shifts of a series of related polycyclic tertiary benzylamines

This paper presents results of 15N NMR chemical shift calculations (isotropic magnetic shielding tensor) for polycyclic molecules 1-5 which all possess the 7-aza-norbornene moiety. All geometries have been optimized at the RHF/3-21G and RHF/6-31G* computational levels, and isotropic magnetic shielding tensors calculated at various levels of theory (RHF/3-21G//RHF/3-21G, RHF/6-31G*//RHF/3-21G, B3LYP/6-31G*//RHF/3-21G, RHF/6-31H*//RHF/6-31G* and B3LYP/6-31G*//RHF/6-31G*). An examination of the influence of theoretical levels employed and substitution of functionality on polycyclic molecule on chemical shifts has been conducted and these results correlated with experimental values.

norbornenes; NMR; calculations; amines

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