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| | ARTICLES | Am. J. innov. res. appl. sci. Volume 9, Issue 4, Pages 293-296 (October 2019) |
| Research Article |
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American Journal of innovative
Research & Applied Sciences
Research & Applied Sciences
ISSN 2429-5396 (Online)
OCLC Number: 920041286
OCLC Number: 920041286
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| OCTOBER | VOLUME 9 | N° 4 | 2019 |
| Info-AJIRAS-® Journal ISSN 2429-5396 (Online) / Reference CIF/15/0289M |
American Journal of Innovative Research & Applied Sciences
Authors Contact
*Correspondant author and authors Copyright © 2019:
| Nadia Faska 1.* |
Affiliation.
1. Faculty of Applied Sciences Ait Melloul | University Ibn Zohr Agadir | Morocco |
1. LCAPE | Department of chemistry | Faculty of Sciences | University Ibn Zohr Agadir | Morocco |
This article is made freely available as part of this journal's Open Access: ID | Faska-Ref.1-ajira230919 |
ABSTRACT
NMR chemical shifts were measured for a set of five ketones cyclic from four to eight-membered rings. NMR chemical shifts were computed at the B3LYP, B3PW91, B97D, BP86, CAM-B3LYP, LC-wPBE and PBE1PBE using the gauge-including-atomic-orbital (GIAO) method and 6-311G+(d, p) basis sets. The experimental versus computed chemical shift values for carbon were compared and evaluated using the linear regression and statistical analyses. From the results, it is revealed that DFT methods considered here showed good performance in the calculations and usually provided a better performance method. In particular, the CAM-B3LYP and B3LYP functionals afforded the best overlap between calculated and experimental outcomes. The linear regression analyses of the results indicate R2 (correlation coefficients) values higher than 0.998 in the range for complete data set.
Keywords: 13C NMR, DFT, cyclic ketones, GIAO.
NMR chemical shifts were measured for a set of five ketones cyclic from four to eight-membered rings. NMR chemical shifts were computed at the B3LYP, B3PW91, B97D, BP86, CAM-B3LYP, LC-wPBE and PBE1PBE using the gauge-including-atomic-orbital (GIAO) method and 6-311G+(d, p) basis sets. The experimental versus computed chemical shift values for carbon were compared and evaluated using the linear regression and statistical analyses. From the results, it is revealed that DFT methods considered here showed good performance in the calculations and usually provided a better performance method. In particular, the CAM-B3LYP and B3LYP functionals afforded the best overlap between calculated and experimental outcomes. The linear regression analyses of the results indicate R2 (correlation coefficients) values higher than 0.998 in the range for complete data set.
Keywords: 13C NMR, DFT, cyclic ketones, GIAO.
*Corresponding author Author & Copyright Author © 2019: | Nadia Faska |. All Rights Reserved. All articles published in American Journal of Innovative Research and Applied Sciences are the property of Atlantic Center Research Sciences,
and is protected by copyright laws CC-BY. See: http://creativecommons.org/licenses/by-nc/4.0/.
| Nadia Faska 1.* |. Am. J. innov. res. appl. sci. 2019; 9(4):293-296.
| PDF FULL TEXT | | XML FILE | | Received | 23 August 2019 | | Accepted | 27 Sepytember 2019 | | Published | 01 October 2019 |