6533b851fe1ef96bd12aa2c1
RESEARCH PRODUCT
Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details
Teobald Kupkasubject
Magnetic Resonance SpectroscopyAnalytical chemistrychemical shiftCBSComputational chemistryGeneral Materials ScienceSinglet statespin–spin coupling constantBasis setCoupling constantB3LYP‐NMRChemistryWaterGeneral ChemistryReference StandardsDeuteriumdeuterochloroformSolventcomplete basis setSSCCModels ChemicalIsotopic shiftHOD tripletSolventsProton NMRChloroformdescription
The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H2O and HOD in the 400 MHz 1H NMR spectrum of CDCl3 solvent were supported by complete basis set (CBS) GIAO-B3LYP calculated chemical shift and the CBS B3LYP estimated 2J(D,H) spin–spin coupling constant (SSCC). The CBS fitting of B3LYP/cc-pCVxZ and B3LYP/pcJ-n predicted SSCC values, the accurate value of 2J(D,H) = − 1.082 ± 0.030 Hz of HOD in chloroform-d1 and the H/D isotopic shift of 0.0307(1) ppm were reported for the first time. The agreement between CBS B3LYP predicted chemical shift, spin–spin values and experiment was good. Copyright © 2008 John Wiley & Sons, Ltd.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-07-10 | Magnetic Resonance in Chemistry |