Synthesis, Crystal Structure, and Theoretical Calculation of the Cu(II) Complex With 1,2-Benzisothiazolin-3-one

Xia Li, Guanhua Zhu, Lei Dong, Chunhua Ni, Xingchen Yan, Liangmin Yu
{"title":"Synthesis, Crystal Structure, and Theoretical Calculation of the Cu(II) Complex With 1,2-Benzisothiazolin-3-one","authors":"Xia Li, Guanhua Zhu, Lei Dong, Chunhua Ni, Xingchen Yan, Liangmin Yu","doi":"10.1080/15533174.2014.988236","DOIUrl":null,"url":null,"abstract":"A novel copper(II) complex [Cu2(BIT)4(DMF)2]•2DMF (BIT = 1,2-benzisothiazolin-3-one, DMF = N,N-dimethylformamide) was synthesized via standing diffusion method. The structure of crystal was characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The complex crystallizes in monoclinic C2/c space group and a = 30.850 (3) Å, b = 8.5534 (8) Å, c = 21.6491 (18) Å, β= 128.487 (2)°, V = 4.4716 (7) nm3, Z = 4. The fluorescent properties of the complex was studied. Theoretical study of the complex was carried out by density functional theory B3LYP method using Gaussian 03 program. CCDC: 911350.","PeriodicalId":22118,"journal":{"name":"Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2016-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/15533174.2014.988236","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 8

Abstract

A novel copper(II) complex [Cu2(BIT)4(DMF)2]•2DMF (BIT = 1,2-benzisothiazolin-3-one, DMF = N,N-dimethylformamide) was synthesized via standing diffusion method. The structure of crystal was characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The complex crystallizes in monoclinic C2/c space group and a = 30.850 (3) Å, b = 8.5534 (8) Å, c = 21.6491 (18) Å, β= 128.487 (2)°, V = 4.4716 (7) nm3, Z = 4. The fluorescent properties of the complex was studied. Theoretical study of the complex was carried out by density functional theory B3LYP method using Gaussian 03 program. CCDC: 911350.
1,2-苯并异噻唑啉-3-酮配合物Cu(II)的合成、晶体结构及理论计算
采用恒扩散法制备了新型铜(II)配合物[Cu2(BIT)4(DMF)2]•2DMF (BIT = 1,2-苯并异噻唑啉-3- 1,DMF = N,N-二甲基甲酰胺)。通过元素分析、红外光谱和单晶x射线衍射对晶体结构进行了表征。配合物在单斜C2/c空间群中结晶,a = 30.850 (3) Å, b = 8.5534 (8) Å, c = 21.6491 (18) Å, β= 128.487(2)°,V = 4.4716 (7) nm3, Z = 4。研究了该配合物的荧光特性。利用高斯03程序,采用密度泛函B3LYP方法对该配合物进行了理论研究。控烟条例:911350。
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
自引率
0.00%
发文量
0
审稿时长
5 months
×
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