SENSITIVITY OF NOBLE GAS NMR PARAMETERS TO THE HETEROCYCLIC RING PROXIMITY. DENSITY FUNCTIONAL THEORY STUDIES OF Ne–FURAN AND Ar–FURAN COMPLEXES

Abstract

Theoretical modeling of noble gas interaction with furan as a simple heterocyclic ring was performed. The structures of neon–furan and argon–furan complexes were calculated at MP2, M06-2X, CAM-B3LYP, APFD, and VSXC level of theory using 6-311++G** basis set. The predicted ²¹Ne and ³⁹Ar NMR chemical shifts for the Ne–furan and Ar–furan complexes calculated with pcS-3 and aug-pcS-3 basis sets were sensitive to the presence of aromatic furan ring. Our results indicate a higher sensitivity of the neon and argon NMR probes than the previously reported ³He NMR spectroscopic parameters in studies of small heterocyclic rings containing oxygen atom.

How to Cite
Nieradka, M.; Kupka, T. Chem. Heterocycl. Compd. 2014, 50, 429. [Khim. Geterotsikl. Soedin. 2014, 467.]

For this article in the English edition see DOI 10.1007/s10593-014-1492-5