A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts
The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electron...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
1993-12-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_10398_cdeb2db18be3a2d485d284022cee7708.pdf |
| _version_ | 1828743878762561536 |
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| author | Mahdi Jalali Heravi Mahdi Moosavi |
| author_facet | Mahdi Jalali Heravi Mahdi Moosavi |
| author_sort | Mahdi Jalali Heravi |
| collection | DOAJ |
| description | The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental versus calculated chemical shifts for 34 different carbons in the data set shows a standards deviation of 6.05 ppm and regression coefficient of 0.994. |
| first_indexed | 2024-04-13T01:45:52Z |
| format | Article |
| id | doaj.art-f8998032dab54fadb7855d242ab77479 |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-04-13T01:45:52Z |
| publishDate | 1993-12-01 |
| 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-f8998032dab54fadb7855d242ab774792022-12-22T03:08:02ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99861993-12-01122737610398A New Development of Electronic Descriptors for Simulation of 13C Chemical ShiftsMahdi Jalali Heravi0Mahdi Moosavi1Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, I.R. IRANDepartment of Chemistry, Shahid Bahonar University of Kerman, Kerman, I.R. IRANThe 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental versus calculated chemical shifts for 34 different carbons in the data set shows a standards deviation of 6.05 ppm and regression coefficient of 0.994.http://www.ijcce.ac.ir/article_10398_cdeb2db18be3a2d485d284022cee7708.pdfsimulation13c chemical shiftsparametric techniqueselectronic descriptors |
| spellingShingle | Mahdi Jalali Heravi Mahdi Moosavi A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts Iranian Journal of Chemistry & Chemical Engineering simulation 13c chemical shifts parametric techniques electronic descriptors |
| title | A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts |
| title_full | A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts |
| title_fullStr | A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts |
| title_full_unstemmed | A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts |
| title_short | A New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts |
| title_sort | new development of electronic descriptors for simulation of 13c chemical shifts |
| topic | simulation 13c chemical shifts parametric techniques electronic descriptors |
| url | http://www.ijcce.ac.ir/article_10398_cdeb2db18be3a2d485d284022cee7708.pdf |
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