Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II).

IF 0.5 Q4 CRYSTALLOGRAPHY
Ekaterina Kinshakova, Batirbay Torambetov, Simranjeet Kaur, Jamshid Ashurov, Shakhnoza Kadirova
{"title":"Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κ<i>O</i>}cobalt(II).","authors":"Ekaterina Kinshakova, Batirbay Torambetov, Simranjeet Kaur, Jamshid Ashurov, Shakhnoza Kadirova","doi":"10.1107/S2056989024011939","DOIUrl":null,"url":null,"abstract":"<p><p>A novel coordination compound, [Co(<i>L</i>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], was synthesized from aqueous solutions of Co(NO<sub>3</sub>)<sub>2</sub> and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (H<i>L</i>, C<sub>5</sub>H<sub>6</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>). In the monoclinic crystals (space group <i>P</i>2<sub>1</sub>/<i>c</i>), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two <i>L<sup>-</sup></i> anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter-molecular inter-actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"63-68"},"PeriodicalIF":0.5000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701765/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2056989024011939","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0

Abstract

A novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two L- anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter-molecular inter-actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

配位化合物四水双-{2-[(5-甲基-1,3,4-硫-二唑-2-基)磺基]乙酰氨基-κ o}钴(II)的合成、晶体结构、Hirshfeld表面分析和DFT计算
以Co(NO3)2与配体2-[(5-甲基-1,3,4-硫-二唑-2-基)磺基]乙酸(HL, C5H6N2O2S2)为溶剂合成了新型配位化合物[Co(L)2(H2O)4]。在单斜晶(空间群P21/c)中,钴(II)离子位于对称中心附近,并通过羧基O原子和四个水分子以单齿方式与两个L阴离子八面体配位。其中一个水分子与非配位羧酸O原子之间的相对强的氢键巩固了构象。在晶体中,分子间氢键导致形成复杂的三周期结构。Hirshfeld表面分析显示,30.1%的分子间相互作用来自H⋯H接触,20.8%来自N⋯H/H⋯N接触。DFT计算通过确定HOMO和LUMO之间的能量差来评估化合物的稳定性和化学反应性。
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
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信