Quantum chemical study of the structure and structural transformations of hydrated forms of tin dioxide

IF 2.2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2025-01-21 DOI:10.1007/s11224-025-02460-3

O. V. Filonenko, A. G. Grebenyuk, V. V. Lobanov

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Abstract

A systematic quantum chemical study on the spatial structure and energy characteristics of the cluster models for nanoparticles of hydrated forms of tin dioxide (SnO₂)_x⋅yH₂O has been carried out by the second-order Möller-Plesset perturbation theory with the SBKJC valence-only basis set expanded by polarization d and p functions and with respective effective core potential, and the formation mechanisms of the simplest nanostructures from the initial forms of tin hydroxide have been elucidated. It has been shown that the formation of the dimer (SnO₂)₂⋅4H₂O due to association of two Sn(OH)₄ molecules is energetically most advantageous, and a possible mechanism of its formation is proposed. Various forms for trimeric and tetrameric structures of tin hydroxide have been considered. The most energetically profitable isomers are characterized by double oxygen bridges. Besides, some of them are additionally strengthened by intermolecular hydrogen bonds. Further transformations of the nanoparticles lead to an increase in their size, dehydration, and the formation of denser structures that have crystallinity features inherent in solid-phase SnO₂.

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水合二氧化锡结构和结构转化的量子化学研究

采用二阶Möller-Plesset微扰理论，系统地研究了水合二氧化锡（SnO2）x⋅yH2O纳米粒子簇簇模型的空间结构和能量特征，采用极化d和p函数展开的SBKJC纯价基集和各自的有效核心势，阐明了由初始形态氢氧化锡形成最简单纳米结构的机理。结果表明，两个Sn(OH)4分子结合形成二聚体（SnO2）2⋅4H2O在能量上是最有利的，并提出了其形成的可能机理。考虑了氢氧化锡的三聚体和四聚体结构的各种形式。能量最有利的异构体具有双氧桥的特征。此外，其中一些还被分子间氢键强化。纳米颗粒的进一步转变导致其尺寸增加，脱水，并形成具有固相SnO2固有结晶性特征的致密结构。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.