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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids
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Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids

机译：范德华定向键相互作用在分子砷酸盐固体结构测定中的作用

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摘要

Bond paths, local energy density properties, and Laplacian, L(r) = —▽~2ρ(r), composite isosurfaces of the electron density distributions were calculated for the intramolecular and intermolecular bonded interactions for molecular solids of As2O3 and AsO2 composition, an As2O5 crystal, a number of arsenate molecules, and the arsenic metalloid, arsenolamprite. The directed intermolecular van der Waals As—O, O—O, and As—As bonded interactions are believed to serve as mainstays between the individual molecules in each of the molecular solids. As—O bond paths between the bonded atoms connect Lewis base charge concentrations and Lewis acid charge depletion domains, whereas the O—O and As—As paths connect Lewis base pair and Lewis acid pair domains, respectively, giving rise to sets of intermolecular directed bond paths. The alignment of the directed bond paths results in the periodic structures adopted by the arsenates. The arrangements of the As atoms in the claudetite polymorphs of As2O3 and the As atoms in arsenolamprite are similar. Like the As2O3 polymorphs, arsenolamprite is a molecular solid connected by relatively weak As—As intermolecular directed van der Waals bond paths between the layers of stronger As—As intramolecular bonded interactions. The bond critical point and local energy density properties of the intermolecular As—As bonded interactions in arsenolamprite are comparable with the As—As interactions in claudetite I. As such, the structure of claudetite I can be viewed as a stuffed derivative of the arsenolamprite structure with O atoms between pairs of As atoms comprising the layers of the structure. The cubic structure adopted by the arsenolite polymorph can be understood in terms of sets of directed acid—base As—O and base—base O—O pair domains and bond paths that radiate from the tetrahedral faces of its constituent molecules, serving as face-to-face key—lock mainstays in forming a periodic tetrahedral array of molecules rather than one based on some variant of close packing. The relatively dense structure and the corrugation of the layers in claudetite I can also be understood in terms of directed van der Waals As—O bonded interactions. Our study not only provides a new basis for understanding the crystal chemistry and the structures of the arsenates, but it also calls for a reappraisal of the concept of van der Waals bonded interactions, how the structures of molecular solids are viewed, and how the molecules in these solids are bonded in a periodic structure.
机译：结合路径，局部能量密度性质和拉普拉斯算子，L（r）=-▽〜2ρ（r），计算了As2O3和AsO2组成的分子固体的分子内和分子间键合相互作用的电子密度分布的复合等值面。 As2O5晶体，一些砷酸盐分子，以及砷准金属，毒砂。定向分子间范德华As-O，OO-和As-As键合的相互作用被认为是每个分子固体中单个分子之间的主体。键原子之间的As-O键路径连接了Lewis碱电荷浓度和Lewis酸电荷耗尽域，而O-O和As-As路径分别连接了Lewis碱基对和Lewis酸对域，从而产生了分子间有向的键路径。定向键路径的对准导致砷酸盐采用的周期性结构。 As2O3的辉石多晶型中的As原子的排列与毒砂中的As原子的排列相似。像As2O3多晶型物一样，毒砂子是通过相对较弱的As-As分子间键合范德华键之间较弱的As-As分子间键合相互作用连接的分子固体。毒砂石中分子间As-As键合相互作用的键临界点和局部能量密度特性可与亚氯长石I中的As-As相互作用相媲美。因此，可将亚铜绿石I的结构视为毒砂体结构的填充衍生物。在构成结构层的两对As原子之间具有O原子。毒砂岩多晶型物所采用的立方结构可以从成对的直链酸-碱As-O和碱-碱O-O对结构域以及从其组成分子的四面体面辐射的键路径理解，该键面作为面对面钥匙-锁定主体是形成分子的周期性四面体阵列，而不是基于紧密堆积的某种变体。也可以从有向范德华As-O键合的相互作用的角度来理解辉石I中相对致密的结构和各层的波纹。我们的研究不仅为理解砷的晶体化学和结构提供了新的依据，而且还要求对范德华键合相互作用的概念，分子固体的结构以及分子如何进行概念的重新评估。在这些固体中，它们以周期性结构结合。

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