{"title":"用密度泛函理论研究阿巴卡韦的分子结构、振动光谱及对接","authors":"R. Solaichamy, J. Karpagam","doi":"10.18052/WWW.SCIPRESS.COM/ILCPA.72.9","DOIUrl":null,"url":null,"abstract":"In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.","PeriodicalId":14453,"journal":{"name":"International Letters of Chemistry, Physics and Astronomy","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2017-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"7","resultStr":"{\"title\":\"Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory\",\"authors\":\"R. Solaichamy, J. Karpagam\",\"doi\":\"10.18052/WWW.SCIPRESS.COM/ILCPA.72.9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.\",\"PeriodicalId\":14453,\"journal\":{\"name\":\"International Letters of Chemistry, Physics and Astronomy\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-01-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"7\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Letters of Chemistry, Physics and Astronomy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18052/WWW.SCIPRESS.COM/ILCPA.72.9\",\"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 Letters of Chemistry, Physics and Astronomy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18052/WWW.SCIPRESS.COM/ILCPA.72.9","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular Structure, Vibrational Spectra and Docking Studies of Abacavir by Density Functional Theory
In this study, optimized geometry, spectroscopic (FT-IR, FT-Raman, UV) analysis, and electronic structure analysis of Abacavir were investigated by utilizing DFT/B3LYP with 6-31G(d,p) as a basis set. Complete vibrational assignments and correlation of the fundamental modes for the title compound were carried out. The calculated molecular geometry has been compared with available X-ray data of Abacavir. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The molecular stability and bond strength have been investigated by applying the Natural Bond Orbital (NBO) analysis. The computational molecular docking studies of title compound have been performed.
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