{"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}
引用次数: 8
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
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