Search results for "B3LYP‐NMR"

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Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

2008

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.

Magnetic Resonance SpectroscopyAnalytical chemistrychemical shiftCBSComputational chemistryGeneral Materials ScienceSinglet statespin–spin coupling constantBasis setCoupling constantB3LYP‐NMRChemistryWaterGeneral ChemistryReference StandardsDeuteriumdeuterochloroformSolventcomplete basis setSSCCModels ChemicalIsotopic shiftHOD tripletSolventsProton NMRChloroformMagnetic Resonance in Chemistry
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