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| | ARTICLES | Am. J. innov. res. appl. sci. Volume 9, Issue 1, Pages104-108 (July 2019) |
| Research Article |
ABSTRACT
Background: Numbers of methods have been developed for the calculation of molecular magnetic properties. It is generally accepted that accurate prediction of these properties within the finite basis approximation, requires gauge-invariant procedures. Methods: In this work, we calculate the 13C nuclear magnetic resonance chemical shielding tensors of five cyclic ketones using three procedures: gauge including atomic orbitals (GIAO), the individual gauges for atoms in molecules (IGIAM) and continuous set of gauge transformations (CSGT) at both the Hartree-Fock (HF) and density functional theory (DFT) levels of theory using the 6-311G (d, p) basis set. Results: The statistical analysis shows that B3LYP combined with the GIAO NMR method are the best for the calculation of 13C chemical shifts of carbonyl carbon in the considered cyclic ketones. Conclusion: The agreement between computed and experimental chemical shifts fully validates our approach.
Keywords: 13C NMR chemical shifts, carbonyl carbon group, DFT, HF, cyclic ketones, GIAO, CSGT, IGIAM.
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American Journal of innovative
Research & Applied Sciences
Research & Applied Sciences
ISSN 2429-5396 (Online)
OCLC Number: 920041286
OCLC Number: 920041286
| HOME || ABOUT US || ARCHIVES || AIMS AND SCOP || AUTHORS || REVIEW|| SUBMIT MANUSCRIPT || EDITORIAL BOARD || CONTACT US |
| JULY | VOLUME 9 | N° 1 | 2019 |
Authors Contact
*Correspondant author and authors Copyright © 2019:
| Nadia Faska * | and | Fatima EL Baz |
Affiliation.
Faculty of Applied Sciences Ait Melloul | University Ibn Zohr Agadir | Morocco |
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.7-ajira160719 |
*Correspondant author and authors Copyright © 2019:
| Nadia Faska * | and | Fatima EL Baz |
Affiliation.
Faculty of Applied Sciences Ait Melloul | University Ibn Zohr Agadir | Morocco |
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.7-ajira160719 |
| Info-AJIRAS-® Journal ISSN 2429-5396 (Online) / Reference CIF/15/0289M |
American Journal of Innovative Research & Applied Sciences
| Nadia Faska * | and | Fatima EL Baz |. Am. J. innov. res. appl. sci. 2019; 9(1):-104-108.
| PDF FULL TEXT | | XML FILE | | Received | 14 June 2019 | | Accepted | 22 July 2019 | | Published | 27 July 2019 |