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- W2133722243 abstract "Abstract Car–Parrinello (CP) molecular dynamics were applied to sample conformations of various models of organolithium aggregates which are chosen to estimate 1 J Li,C NMR coupling constants. The results show that the deviations from the values computed using static (optimized) geometries are small provided no large‐amplitude motions occur within the timescale of the simulations. In the case of the vinyllithium dimer, for which rotation of the vinyl chain is observed, this approach allows analysis of the various contributions to the experimentally measured constants. For the trisolvated methyllithium monomer, partial decoordination of solvating dimethyl ether is observed and results in a significant shift of 1 J Li,C . All these results highlight that a varied physicochemical machinery is hidden behind general empirical formulas, such as the Bauer–Winchester–Schleyer rule used experimentally." @default.
- W2133722243 created "2016-06-24" @default.
- W2133722243 creator A5012246735 @default.
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- W2133722243 creator A5054628077 @default.
- W2133722243 creator A5075661761 @default.
- W2133722243 creator A5084133257 @default.
- W2133722243 date "2007-04-03" @default.
- W2133722243 modified "2023-10-17" @default.
- W2133722243 title "First-Principles Molecular Dynamics Evaluation of Thermal Effects on the NMR1JLi,C Spin–Spin Coupling" @default.
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- W2133722243 doi "https://doi.org/10.1002/chem.200601108" @default.
- W2133722243 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17225217" @default.
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