Hydrogen bonds in betaine-acid (1:1) crystals revealed by Raman and 13C chemical shift tensors

Journal of Molecular Structure(2017)

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摘要
H-bonds of five betaine-acid (1:1) crystals are considered by analysis of tensors based on the Raman scissoring mode and 13C chemical shift of the betaine –CO1O2− carboxylate group. The leading structural factor in these systems is the strongest H-bond linking the betaine and the acidic moieties, (O1⋯H-O)com. The Raman and NMR tensors are strongly related to its character and to the R(O1⋯O)com distance. Very high molecular polarizability variation due to the scissoring vibration was found for the betaine-selenious acid crystal. The probable reason is modest network of H-bonds in this case and relatively high proton polarizability of these bonds.
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关键词
Betaine-acid crystals,Hydrogen bond,Raman tensor,NMR tensor,Proton polarizability
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