Molecular Structure and Spectroscopic Studies of Some Diazo Dyes Compounds using DFT Method

M. H. Al–Douh, Elham Abdalrahem Bin Selim, Haydar A. Mohammad Salim, H. H. Abdullah
{"title":"Molecular Structure and Spectroscopic Studies of Some Diazo Dyes Compounds using DFT Method","authors":"M. H. Al–Douh, Elham Abdalrahem Bin Selim, Haydar A. Mohammad Salim, H. H. Abdullah","doi":"10.1109/ICOICE48418.2019.9035176","DOIUrl":null,"url":null,"abstract":"Diazo dyes compounds have a variety biological and industrial applications. In this study, the molecular structures and the spectroscopic parameters of three synthesized diazo dyes 1–3 were computed using a Density Functional Theory DFT method with the B3LYP/6-311++G(d.p), The results indicate that all three diazo dyes are preferred thermodynamically. Compound 3 has a higher value of entropy and more negative values of heat formation and Gibb's free energy as compared to the other dyes. The FTIR spectra of 2 and 3 show that the nitro functional groups at ortho positions appear at lower symmetrical stretching frequencies. At all, there is a good agreement with the experimental results. On the other hand, the energy gap decreases in this order 2, 3 and 1, also, the FTIR spectrum of compound 1 shows a lower symmetrical stretching frequency of the nitro functional group at the para position.","PeriodicalId":109414,"journal":{"name":"2019 First International Conference of Intelligent Computing and Engineering (ICOICE)","volume":"22 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2019 First International Conference of Intelligent Computing and Engineering (ICOICE)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ICOICE48418.2019.9035176","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2

Abstract

Diazo dyes compounds have a variety biological and industrial applications. In this study, the molecular structures and the spectroscopic parameters of three synthesized diazo dyes 1–3 were computed using a Density Functional Theory DFT method with the B3LYP/6-311++G(d.p), The results indicate that all three diazo dyes are preferred thermodynamically. Compound 3 has a higher value of entropy and more negative values of heat formation and Gibb's free energy as compared to the other dyes. The FTIR spectra of 2 and 3 show that the nitro functional groups at ortho positions appear at lower symmetrical stretching frequencies. At all, there is a good agreement with the experimental results. On the other hand, the energy gap decreases in this order 2, 3 and 1, also, the FTIR spectrum of compound 1 shows a lower symmetrical stretching frequency of the nitro functional group at the para position.
一些重氮染料化合物的分子结构及DFT光谱研究
重氮染料化合物具有多种生物和工业用途。本研究利用B3LYP/6-311++G(d.p)的密度泛函数DFT方法计算了3种合成的重氮染料1-3的分子结构和光谱参数,结果表明3种重氮染料在热力学上都是优先的。与其他染料相比,化合物3具有更高的熵值和更多的负生热和吉布自由能。2和3的FTIR光谱表明,邻位的硝基官能团出现较低的对称拉伸频率。总之,与实验结果吻合较好。另一方面,化合物1的能隙在2、3、1的顺序上减小,并且化合物1的FTIR光谱显示在对位上硝基官能团的对称拉伸频率较低。
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
×
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:604180095
Book学术官方微信