Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate
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| Format: | Artículo científico |
| Sprache: | en |
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Universidade Estadual Paulista Júlio de Mesquita Filho
2006
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| _version_ | 1876453214671339520 |
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| author | Xin-Hua Li |
| author_facet | Xin-Hua Li |
| contents | Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate Xin-Hua Li B. Trzaskowski H. Raissi A. F. Jalbout Química B3LYP C11H22N2O2 IR spectra thermochemical properties density functional theory (DFT) A combined experimental and Density functional theory (DFT) B3LYP/6-311+G* study onthe IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N,N-dimethylcarbamatewas performed. Our theoretical calculations reveal that two new isomers of this compound exist andmay be more stable than the known isomers. In addition the entropy, heat capacity, and the enthalpycontent of the stable isomers are computed by fitting the calculated data to a standard Shomate equationand IR spectra for the two new isomers are presented. 2006 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42931107 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.1 Vol.31 |
| format | Artículo científico |
| id | redalyc_42931107 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Universidade Estadual Paulista Júlio de Mesquita Filho |
| spellingShingle | Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate Xin-Hua Li Química B3LYP C11H22N2O2 IR spectra thermochemical properties density functional theory (DFT) Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate Xin-Hua Li B. Trzaskowski H. Raissi A. F. Jalbout Química B3LYP C11H22N2O2 IR spectra thermochemical properties density functional theory (DFT) A combined experimental and Density functional theory (DFT) B3LYP/6-311+G* study onthe IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N,N-dimethylcarbamatewas performed. Our theoretical calculations reveal that two new isomers of this compound exist andmay be more stable than the known isomers. In addition the entropy, heat capacity, and the enthalpycontent of the stable isomers are computed by fitting the calculated data to a standard Shomate equationand IR spectra for the two new isomers are presented. 2006 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42931107 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.1 Vol.31 |
| title | Experimental and theoretical Investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N´,N´-dimethylcarbamate |
| topic | Química B3LYP C11H22N2O2 IR spectra thermochemical properties density functional theory (DFT) |
| url | https://www.redalyc.org/articulo.oa?id=42931107 |