Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-11-04 DOI:10.1007/s11224-024-02409-y

Junlin Wu, Li Ma, Jiang Liu, Hongshan Chen, Xiaofeng Chen, Sa Zhang, Xiaoxia Wang

{"title":"Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties","authors":"Junlin Wu, Li Ma, Jiang Liu, Hongshan Chen, Xiaofeng Chen, Sa Zhang, Xiaoxia Wang","doi":"10.1007/s11224-024-02409-y","DOIUrl":null,"url":null,"abstract":"<div>The stability of borohydrides M(BH4)n is related to the electron donor properties of metal atoms M. The binding strength of hydrogen is dominated by the B-H bonds in borohydrides M(BH4)n. The crystal structures of Sn(BH4)2 are determined by using the particle-swarm optimization algorithm combined with the density functional theory, and the stabilities and electronic properties are systematically compared with Sn(BH4)4 and M(BH4)2 (M = Mg, Ca). The stability and charge transfer of metal cations Mn+ to BH4− anions is the minimum for Sn(BH4)2. The B-H covalent interactions in Sn(BH4)2 are stronger than that in α-Sn(BH4)4 and M(BH4)2 (M = Mg, Ca), and the M-H covalent interactions in α-Sn(BH4)2 are weaker than that in α-Sn(BH4)4 and slightly stronger than that in M(BH4)2 (M = Mg, Ca).</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"817 - 823"},"PeriodicalIF":2.1000,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02409-y","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

The stability of borohydrides M(BH₄)_n is related to the electron donor properties of metal atoms M. The binding strength of hydrogen is dominated by the B-H bonds in borohydrides M(BH₄)_n. The crystal structures of Sn(BH₄)₂ are determined by using the particle-swarm optimization algorithm combined with the density functional theory, and the stabilities and electronic properties are systematically compared with Sn(BH₄)₄ and M(BH₄)₂ (M = Mg, Ca). The stability and charge transfer of metal cations Mⁿ⁺ to BH₄⁻ anions is the minimum for Sn(BH₄)₂. The B-H covalent interactions in Sn(BH₄)₂ are stronger than that in α-Sn(BH₄)₄ and M(BH₄)₂ (M = Mg, Ca), and the M-H covalent interactions in α-Sn(BH₄)₂ are weaker than that in α-Sn(BH₄)₄ and slightly stronger than that in M(BH₄)₂ (M = Mg, Ca).

查看原文本刊更多论文

Sn(BH4)2最低能结构及其电子性质的预测

硼氢化物M(BH4)n的稳定性与金属原子M的电子给体性质有关。在硼氢化物M(BH4)n中，氢的结合强度主要是B-H键。采用粒子群优化算法结合密度泛函理论确定了Sn(BH4)2的晶体结构，并与Sn(BH4)4和M(BH4)2 （M = Mg, Ca）的稳定性和电子性能进行了系统比较。金属阳离子Mn+到BH4−阴离子的稳定性和电荷转移在Sn(BH4)2中最小。Sn(BH4)2中的B-H共价相互作用强于α-Sn(BH4)4和M(BH4)2 (M = Mg, Ca), α-Sn(BH4)2中的M- h共价相互作用弱于α-Sn(BH4)4，略强于M(BH4)2 （M = Mg, Ca）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.