Pregled bibliografske jedinice broj: 82189
A comparison of calculated and experimental 15N-NMR chemical shifts of a series of related polycyclic tertiary benzylamines
A comparison of calculated and experimental 15N-NMR chemical shifts of a series of related polycyclic tertiary benzylamines, 2001. (ostalo).
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Naslov
A comparison of calculated and experimental 15N-NMR chemical shifts of a series of related polycyclic tertiary benzylamines
Autori
Margetić, Davor ; Johnston, Martin R. ; Warrener, Ronald N. ; Butler, Douglas N. ; Malpass, John R.
Izvornik
Seventh electronic computational chemistry conference (ECCC-7), Robert Q. Topper Ed., April 2001, http://www.cooper.edu/engineering/chemechem/ECCC7/
Vrsta, podvrsta
Ostale vrste radova, ostalo
Godina
2001
Ključne riječi
norbornenes; NMR; calculations; amines
Sažetak
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.
Izvorni jezik
Engleski
