2003 March - 7 articles
The importance of nuclear magnetic resonance (NMR) spectroscopy for the determination of three dimensional structures of even biomolecules has again been emphasized by last years Nobel prize.[...]
The present review summarizes the information available on the ab initio calculations of spin-spin nuclear coupling constants through hydrogen bonds or in van der Waals complexes. It also reports the sources of experimental data on nhJXY scalar coupl...
The known solvent dependence of 1J(Cc,Hf) and 2J(C1,Hf) couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable c...
Complete analysis of 1H-NMR spectra of trans-1,2-dichlorocyclopentane and trans-1,2-dibromocyclopentane was performed with use of our total lineshape fitting algorithm VALISA. The resulting high precision spin-spin coupling constants were then applie...
We present an extension of the Polarizable Continuum Model (PCM) to the calculation of solvent effects on indirect spin–spin coupling constants for Hartree–Fock wave functions and Density Functional Theory. This is achieved by implementing the PCM mo...
Recent results of experimental spin-spin coupling constants are reviewed and their relation to ab initio calculations is discussed. It is shown that the NMR measurements of spin-spin coupling are density dependent in the gas phase. The extrapolation...
The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to...
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