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Configuration of stilbene derivatives by (1)H NMR and theoretical calculation of chemical shifts
(ELSEVIER SCIENCE BV, 2010)
The direct E/Z configuration assignment of tri- and tetra-substituted stilbenes (and other analogous olefins) when only one of the isomers is available is a quite challenging task. Sometimes, a chemical transformation or ...
Application of the multi-standard methodology for calculating 1H NMR chemical shifts
(American Chemical Society, 2012-07)
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C ...
H-1 chemical shifts in NMR. Part 24 - proton chemical shifts in some gem-difunctional compounds: 3-endo- and 3-exo-substituted norbornanones
(John Wiley & Sons LtdChichesterInglaterra, 2006)
A theoretical and experimental study to unequivocal structural assignment of tetrahydroquinoline derivatives
(2013-06-24)
The tetrahydroquinoline derivatives can be easily synthesized through Povarov reaction and have several important biological activities. This work describes a comparative study for the unequivocal assignment of molecular ...
H-1 NMR chemical shifts and coupling constants of some 3-monosubstituted 2-methylpropenes
(John Wiley & Sons LtdW SussexInglaterra, 1997)
PROTON-RESONANCE SPECTRA AND SUBSTITUENT-INDUCED CHEMICAL-SHIFTS OF 3-HALOCAMPHORS
(John Wiley & Sons LtdW SussexInglaterra, 1994)
Substituent effects in the C-13 NMR chemical shifts of alpha-mono-substituted acetonitriles
(Pergamon-elsevier Science LtdOxfordInglaterra, 2007)
NMR chemical shielding and spin-spin coupling constants of liquid NHȝ: a systematic investigation using the sequential QM/MM method
(American Chemical Society, 2009-09)
The NMR spin coupling parameters, ¹J(N,H) and ²J(H,H), and the chemical shielding, σ(15N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate ...