用从头算法对2-甲基萘醚分子的全面认识

G. A.
{"title":"用从头算法对2-甲基萘醚分子的全面认识","authors":"G. A.","doi":"10.54392/irjmt2323","DOIUrl":null,"url":null,"abstract":"The development of the geometrical structure and vibrational wave numbers of Methyl 2-Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF- and Density functional method (DFT/B3LYP) of 6-31G(d, p) basis set. HF and DFT calculations optimize the geometric structure of the selected molecule. The B3LYP density functional method, with a base of 6-31G (d, p), is the best level of theory to repeat the expected wave numbers. Density functional theory was used to calculate the first hyperpolarization (β), electrical dipole moment (μ) of the examined molecule. The results of the calculations also show that a natural bond orbital (NBO) analysis of the M2NE could be performed. The FT-IR and FT-Raman spectrum were theoretically constructed for the title compound. There was a detailed understanding of FTIR and FT-Raman spectrum from experimental analysis. The considered HOMO and LUMO energies demonstrate that charge transfer takes place inside the molecule.","PeriodicalId":14412,"journal":{"name":"International Research Journal of Multidisciplinary Technovation","volume":"33 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Comprehensive understanding of Methyl 2-Naphthyl Ether Molecule by Ab Initio Calculation method\",\"authors\":\"G. A.\",\"doi\":\"10.54392/irjmt2323\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The development of the geometrical structure and vibrational wave numbers of Methyl 2-Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF- and Density functional method (DFT/B3LYP) of 6-31G(d, p) basis set. HF and DFT calculations optimize the geometric structure of the selected molecule. The B3LYP density functional method, with a base of 6-31G (d, p), is the best level of theory to repeat the expected wave numbers. Density functional theory was used to calculate the first hyperpolarization (β), electrical dipole moment (μ) of the examined molecule. The results of the calculations also show that a natural bond orbital (NBO) analysis of the M2NE could be performed. The FT-IR and FT-Raman spectrum were theoretically constructed for the title compound. There was a detailed understanding of FTIR and FT-Raman spectrum from experimental analysis. The considered HOMO and LUMO energies demonstrate that charge transfer takes place inside the molecule.\",\"PeriodicalId\":14412,\"journal\":{\"name\":\"International Research Journal of Multidisciplinary Technovation\",\"volume\":\"33 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-02-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Research Journal of Multidisciplinary Technovation\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.54392/irjmt2323\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Research Journal of Multidisciplinary Technovation","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.54392/irjmt2323","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2

摘要

利用6-31G(d, p)基集的从头算HF-和密度泛函方法(DFT/B3LYP),研究了甲基2-萘醚分子(M2NE)的几何结构和振动波数。HF和DFT计算优化了所选分子的几何结构。以6-31G (d, p)为基数的B3LYP密度泛函方法是重复预期波数的最佳理论水平。用密度泛函理论计算了被测分子的第一超极化(β)和电偶极矩(μ)。计算结果还表明,可以进行M2NE的自然键轨道(NBO)分析。理论上构建了该化合物的FT-IR和FT-Raman光谱。从实验分析中对FTIR和ft -拉曼光谱有了详细的了解。所考虑的HOMO和LUMO能量表明电荷转移发生在分子内部。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comprehensive understanding of Methyl 2-Naphthyl Ether Molecule by Ab Initio Calculation method
The development of the geometrical structure and vibrational wave numbers of Methyl 2-Naphthyl Ether molecule (M2NE) are done with the help of ab initio HF- and Density functional method (DFT/B3LYP) of 6-31G(d, p) basis set. HF and DFT calculations optimize the geometric structure of the selected molecule. The B3LYP density functional method, with a base of 6-31G (d, p), is the best level of theory to repeat the expected wave numbers. Density functional theory was used to calculate the first hyperpolarization (β), electrical dipole moment (μ) of the examined molecule. The results of the calculations also show that a natural bond orbital (NBO) analysis of the M2NE could be performed. The FT-IR and FT-Raman spectrum were theoretically constructed for the title compound. There was a detailed understanding of FTIR and FT-Raman spectrum from experimental analysis. The considered HOMO and LUMO energies demonstrate that charge transfer takes place inside the molecule.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
0.50
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:481959085
Book学术官方微信