{"title":"DFT法研究(4 -羟基-3-((E)-(芘-1-苯甲酸)甲基苯甲酸酯)的量子化学和光谱","authors":"Diwaker, A. Gupta","doi":"10.1155/2014/841593","DOIUrl":null,"url":null,"abstract":"In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311","PeriodicalId":14329,"journal":{"name":"International Journal of Spectroscopy","volume":"33 1","pages":"1-15"},"PeriodicalIF":0.0000,"publicationDate":"2014-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":"{\"title\":\"Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method\",\"authors\":\"Diwaker, A. Gupta\",\"doi\":\"10.1155/2014/841593\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311\",\"PeriodicalId\":14329,\"journal\":{\"name\":\"International Journal of Spectroscopy\",\"volume\":\"33 1\",\"pages\":\"1-15\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-07-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"8\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Spectroscopy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1155/2014/841593\",\"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 Journal of Spectroscopy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2014/841593","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method
In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311
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