Online article for Non-subscribers

Pay per view

Heterocycles has a pay-per-view service for Non-subscribers.
You will be able to directly purchase the full text article through PayPal.
Your purchased Paper can be downloaded after the payment is completed.
An e-mail will be sent the URL to download the paper.
If you have any questions, please contact: purchase@heterocycles.com

Price: ¥ 4,400 (Yen only)
Period: This Article can be accessed for 7 days.

Paper | Regular issue | Vol 55, No. 11, 2001, pp.2109-2121
Published online, 1st January, 1970
DOI: 10.3987/COM-01-9313
■ A Multinuclear NMR Spectral Study of Parent Azoles and Benzazoles: Experimental Results and GIAO Ab initio Calculations

Rosa M. Claramunt,* Concepción López, Dionisia Sanz, Ibon Alkorta, and José Elguero

*Departamento de Química Orgánica y Biologiá, Faclutade de Ciencias, UNED, Senda del Rey 9, E-28040 Madrid, Spain

Abstract

The 13C and 15N chemical shifts of twelve azoles and benzazoles have been determined in the solid state at room temperature and in methanol solution at 178 K. The experimental values were compared with the absolute shieldings calculated at the GIAO/B3LYP/6-31G* level. These comparisons show that some signals, 13C NMR but especially 15N NMR, have to be corrected for hydrogen bonds present in certain solvents and in the solid state. The linear regressions are good enough to be used to predict some missing values.