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.