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Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters
Author
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-14
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
The determination of ring size can vary from simple to complex, but the process in difficult cases can be advantageously augmented by DFT calculation of NMR parameters such as the chemical shifts of H1 (δH), C13 (δC), and other nuclei as well as pertinent spin-spin (scalar) coupling constants, for example, those between protons (JH,H).
Differentiation between 6- and 7-membered ring formation in the case of 3,4-dihydro-2H-3-hydroxymethyl-1,4-benzoxazine and 2,3,4,5-tetrahydro-1,5-benzoxazepine-3-ol was evaluated with a view to not only affecting 6- versus 7-membered ring differentiation generally for cases on hand, but also in the case of literature reports where the assigned structures may be in doubt.
Thus, the main focus was on the usually reported NMR parameters of δH, δC, andJH,H and wherein the analysis was found to be highly successful, particularly for δC, and thus potentially amenable for broad application.
American Psychological Association (APA)
Klika, Karel D.. 2012. Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters. ISRN Spectroscopy،Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-491415
Modern Language Association (MLA)
Klika, Karel D.. Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters. ISRN Spectroscopy No. 2012 (2012), pp.1-9.
https://search.emarefa.net/detail/BIM-491415
American Medical Association (AMA)
Klika, Karel D.. Differentiation between 6- and 7-Membered Rings Based on Theoretical Calculation of NMR Parameters. ISRN Spectroscopy. 2012. Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-491415
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-491415