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RESEARCH PRODUCT
Sensitivity of noble gas NMR parameters to the heterocyclic ring proximity. Density functional theory studies of Ne–furan and Ar–furan complexes
Marzena NieradkaTeobald Kupkasubject
ArgonCarbon-13 NMR satellitemolecular modelingChemical shiftfuranOrganic Chemistry39Ar NMR spectrachemistry.chemical_elementNoble gasRing (chemistry)chemistry.chemical_compoundNeonchemistryComputational chemistryFuran21Ne NMR spectraGIAO NMR calculationsDensity functional theorydescription
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 the MP2, M06-2X, CAM-B3LYP, APFD, and VSXC levels 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 the 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 the oxygen atom.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-05-17 | Chemistry of Heterocyclic Compounds |