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Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria
Joint Authors
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-03-25
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Aromaticities of five membered heterocycles, containing up to three heteroatoms, are quantified through the dimethyldihydropyrene (DHP) probe.
Bond fixation caused by the fusion of heterocycles to the dimethyldihydropyrene nucleus (DHPN) was measured by changes in the 1H NMR chemical shifts (magnetic) and bond lengths alterations (structural criterion).
Chemical shifts of dihydropyrenes were calculated at GIAO HF/6-31G(d)//B3LYP/6-31+G(d).
For 1H NMR chemical shift analysis, two nonaromatic reference models are studied.
Among the studied heterocycles, pyrazole and triazole are about 80–85% aromatic relative to benzene, through both magnetic and geometric criteria.
Thiazole and oxazoles are found least aromatic where quantitative estimates of aromaticities are about 34–42%, relative to benzene.
These quantitative estimates of aromaticities of five membered heterocycles are also comparable to those from aromatic stabilization energies.
The quantification of aromaticity through energetic, magnetic, and structural criteria can deliver the similar inferences provided that suitable reference systems are chosen.
American Psychological Association (APA)
Maria, Arturo& Ayub, Khurshid. 2015. Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria. Journal of Chemistry،Vol. 2015, no. 2015, pp.1-11.
https://search.emarefa.net/detail/BIM-1067466
Modern Language Association (MLA)
Maria, Arturo& Ayub, Khurshid. Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria. Journal of Chemistry No. 2015 (2015), pp.1-11.
https://search.emarefa.net/detail/BIM-1067466
American Medical Association (AMA)
Maria, Arturo& Ayub, Khurshid. Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria. Journal of Chemistry. 2015. Vol. 2015, no. 2015, pp.1-11.
https://search.emarefa.net/detail/BIM-1067466
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1067466