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

Авторы

  • M. Nieradka University of Opole
  • T. Kupka University of Opole Faculty of Chemistry 48, Oleska Street 45-052 Opole Poland

DOI:

https://doi.org/10.1007/1480

Ключевые слова:

21Ne NMR spectra, 39Ar NMR spectra, GIAO NMR calculations, molecular modeling

Аннотация

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

Биографии авторов

M. Nieradka, University of Opole

Marzena Nieradka

Faculty of Chemistry

T. Kupka, University of Opole Faculty of Chemistry 48, Oleska Street 45-052 Opole Poland

Teobald Kupka

Faculty of Chemistry

Опубликован

2014-03-17

Выпуск

Раздел

Оригинальные статьи