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- W2059594907 abstract "Abstract The proton NMR spectrum of the doubly enriched acetophenone‐ carbonyl,methyl ‐ 13 C 2 isotopomer dissolved in a liquid‐crystalline solvent (LXNMR) was analyzed to yield a data set of 19 dipolar couplings. The presence of so many couplings, and in particular the dependence of some of them on the acetyl carbons enabled the investigation of the structure of the acetyl moiety and of possible cooperative motions about the aryl–carbonyl and carbonyl–methyl bonds. Methodological aspects, and approximations relating to the application of the vibrational correction procedure in the presence of large‐amplitude torsional motions, are discussed. Results show that it is possible to discriminate between a continuous and a discrete conformer distribution about the angle ϕ 1 but not among a few proposed continuous shapes of U iso ({ ϕ }). In this study, the use of dipolar couplings with a non‐negligible contribution from the indirect spin–spin coupling tensor J , ( ${D_{{rm{C8C9}}} }$ in our case), for structural determination is extended from rigid to flexible molecules. The ${{1 over 2}J_{{rm{C8C9}}}^{{rm{aniso}}} }$ contribution was derived theoretically using the density functional theory linear response (DFT‐LR) first‐principles calculation of the J C8C9 spin–spin coupling tensor." @default.
- W2059594907 created "2016-06-24" @default.
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- W2059594907 date "2005-10-06" @default.
- W2059594907 modified "2023-10-10" @default.
- W2059594907 title "NMR Spectroscopy Investigation of the Cooperative Nature of the Internal Rotational Motions in Acetophenone" @default.
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- W2059594907 doi "https://doi.org/10.1002/cphc.200500134" @default.
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