Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone
Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field ca...
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
1988-06-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
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| Online Access: | http://www.ijcce.ac.ir/article_12274_a90311ebf87a76408ac76632b4429dc2.pdf |
| _version_ | 1828840017159520256 |
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| author | Mehran Ghiaci |
| author_facet | Mehran Ghiaci |
| author_sort | Mehran Ghiaci |
| collection | DOAJ |
| description | Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of (I) give results consistent with the NMR findings. |
| first_indexed | 2024-12-12T19:33:30Z |
| format | Article |
| id | doaj.art-e1da44cd3f5a477c83b51b09b25b511c |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-12-12T19:33:30Z |
| publishDate | 1988-06-01 |
| publisher | Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
| record_format | Article |
| series | Iranian Journal of Chemistry & Chemical Engineering |
| spelling | doaj.art-e1da44cd3f5a477c83b51b09b25b511c2022-12-22T00:14:22ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99861988-06-0171334612274Iterative Force-Field Calculation and Molecular Dynamics of CyclooctanoneMehran Ghiaci0Department of Chemistry, Isfahan University of Technology, Isfahan, I.R. IRANBody's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of (I) give results consistent with the NMR findings.http://www.ijcce.ac.ir/article_12274_a90311ebf87a76408ac76632b4429dc2.pdfiterative force-field calculationmolecular dynamicscyclooctanone |
| spellingShingle | Mehran Ghiaci Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone Iranian Journal of Chemistry & Chemical Engineering iterative force-field calculation molecular dynamics cyclooctanone |
| title | Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone |
| title_full | Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone |
| title_fullStr | Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone |
| title_full_unstemmed | Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone |
| title_short | Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone |
| title_sort | iterative force field calculation and molecular dynamics of cyclooctanone |
| topic | iterative force-field calculation molecular dynamics cyclooctanone |
| url | http://www.ijcce.ac.ir/article_12274_a90311ebf87a76408ac76632b4429dc2.pdf |
| work_keys_str_mv | AT mehranghiaci iterativeforcefieldcalculationandmoleculardynamicsofcyclooctanone |