{"title":"1-(4-氯苯基)哌嗪:红外光谱、拉曼光谱、核磁共振和理论研究","authors":"G. Dikmen","doi":"10.18038/AUBTDA.376154","DOIUrl":null,"url":null,"abstract":"This paper were investigated spectroscopic studies of 1-(4-Chlorophenyl) piperazine (14CPP) with nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) and Raman techniques. The conformational analysis, vibrational spectra, vibrational assignments and nuclear magnetic shielding tensors of title molecule were examined by the density functional theory (DFT), using the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311++G(d,p) basis sets. Moreover, energy gap values (HOMO-LUMO) of title molecule was performed using TD-DFT/B3LYP/6-311++G(d,p) method. There is a good agreement between the experimentally obtained data and theoretically obtained data.","PeriodicalId":7757,"journal":{"name":"Anadolu University Journal of Science and Technology-A Applied Sciences and Engineering","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"1-(4-Chlorophenyl) piperazine: FT-IR, Raman, NMR and Theoretical studies\",\"authors\":\"G. Dikmen\",\"doi\":\"10.18038/AUBTDA.376154\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This paper were investigated spectroscopic studies of 1-(4-Chlorophenyl) piperazine (14CPP) with nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) and Raman techniques. The conformational analysis, vibrational spectra, vibrational assignments and nuclear magnetic shielding tensors of title molecule were examined by the density functional theory (DFT), using the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311++G(d,p) basis sets. Moreover, energy gap values (HOMO-LUMO) of title molecule was performed using TD-DFT/B3LYP/6-311++G(d,p) method. There is a good agreement between the experimentally obtained data and theoretically obtained data.\",\"PeriodicalId\":7757,\"journal\":{\"name\":\"Anadolu University Journal of Science and Technology-A Applied Sciences and Engineering\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Anadolu University Journal of Science and Technology-A Applied Sciences and Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18038/AUBTDA.376154\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Anadolu University Journal of Science and Technology-A Applied Sciences and Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18038/AUBTDA.376154","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
1-(4-Chlorophenyl) piperazine: FT-IR, Raman, NMR and Theoretical studies
This paper were investigated spectroscopic studies of 1-(4-Chlorophenyl) piperazine (14CPP) with nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) and Raman techniques. The conformational analysis, vibrational spectra, vibrational assignments and nuclear magnetic shielding tensors of title molecule were examined by the density functional theory (DFT), using the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311++G(d,p) basis sets. Moreover, energy gap values (HOMO-LUMO) of title molecule was performed using TD-DFT/B3LYP/6-311++G(d,p) method. There is a good agreement between the experimentally obtained data and theoretically obtained data.
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