Laboratoire de l'Etat Solide, Faculté des Sciences de Sfax, BP. N° 1171, 3000 Sfax, Tunisia.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:222-8. doi: 10.1016/j.saa.2012.07.133. Epub 2012 Aug 19.
A new organic-inorganic salt, bis-4-benzyl piperidinium tetraoxoselenate monohydrate has been synthesized and characterized by X-ray diffraction, FT-IR and FT-Raman spectroscopies. The title compound crystallizes in the monoclinic system P2(1)/c at room temperature with the following parameters: a=8.617(3)Å, b=27.140(9)Å, c=10.926(5)Å, β=96.46(4)° and Z=4. Its vibrational spectra have been discussed on the basis on quantum chemical density theory (DFT) calculation using B3LYP/6-31G(*) approach. The role of the intermolecular interaction in this crystal is analyzed. Acidic protons of the selenate group were transferred to the organic cation giving the singly-protonated cation. The ability of ions to form spontaneous three-dimensional structure through O-H···O and N-H···O hydrogen bond is fully utilized. These hydrogen bonds give notable vibrational effects.
一种新的有机-无机盐，双-4-苄基哌啶四氧硒酸盐一水合物，已经通过 X 射线衍射、傅里叶变换红外光谱和傅里叶变换拉曼光谱进行了合成和表征。标题化合物在室温下结晶在单斜晶系 P2(1)/c 中，具有以下参数：a=8.617(3)Å，b=27.140(9)Å，c=10.926(5)Å，β=96.46(4)°和 Z=4。其振动光谱是基于量子化学密度理论（DFT）计算，使用 B3LYP/6-31G(*) 方法进行了讨论。分析了该晶体中分子间相互作用的作用。硒酸盐基团的酸性质子转移到有机阳离子上，形成单质子化阳离子。离子通过 O-H···O 和 N-H···O 氢键形成自发的三维结构的能力得到了充分利用。这些氢键产生了显著的振动效应。
