Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid
Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid
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DOI：
10.1002/mrc.1360
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发表时间：
2004-05-01
影响因子：
2
通讯作者：
Babonneau, F
中科院分区：
文献类型：
--
作者：
Gervais, C;Profeta, M;Babonneau, F
在周期性边界条件下，计算了苯基膦酸 C6H5PO(OH)(2) 的 H-1、C-13、O-17 和 P-31 NMR 参数，包括 O-17 的化学位移张量和四极参数。结果与实验数据非常吻合，并且允许明确分配结构中存在的所有位点。特别是，精确确定了 P=O 和 P-OH 环境的 O-17 NMR 参数，这将有助于表征杂化固体中膦酸酯分子的键合模式。此外，通过比较晶体和苯基膦酸分离分子的计算结果，研究了分子间相互作用对核磁共振参数的影响。版权所有 (C) 2004 John Wiley Sons, Ltd.
H-1, C-13, O-17 and P-31 NMR parameters, including chemical shift tensors and quadrupolar parameters for O-17, were calculated for phenylphosphonic acid, C6H5PO(OH)(2), under periodic boundary conditions. The results are in very good agreement with experimental data and permit the unambiguous assignment of all the sites present in the structure. In particular, the O-17 NMR parameters of the P=O and P-OH environments were precisely determined, which should help in the characterization of the bonding mode of phosphonate molecules in hybrid solids. Moreover, the effect of intermolecular interactions on the NMR parameters were investigated by comparing the results of the calculations in the crystal and in an isolated molecule of phenylphosphonic acid. Copyright (C) 2004 John Wiley Sons, Ltd.