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| Aamir Rashid * | Noor Aina Amirah | and | Yusnita Yusof |
Affiliation.
Universiti Sultan Zainal Abidin | Faculty of Business and Management | Gong Badak | Malaysia |
This article is made freely available as part of this journal's Open Access: ID|Aamir-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 thatDFT 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.
