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Complete basis set B3LYP NMR calculations of CDCl 3 solvent's water fine spectral details
Author(s) -
Kupka Teobald
Publication year - 2008
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2270
Subject(s) - chemistry , basis set , chemical shift , chloroform , singlet state , solvent , coupling constant , analytical chemistry (journal) , spin (aerodynamics) , proton nmr , computational chemistry , density functional theory , stereochemistry , atomic physics , thermodynamics , excited state , organic chemistry , quantum mechanics , physics
The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H 2 O and HOD in the 400 MHz 1 H NMR spectrum of CDCl 3 solvent were supported by complete basis set (CBS) GIAO‐B3LYP calculated chemical shift and the CBS B3LYP estimated 2 J (D,H) spin–spin coupling constant (SSCC). The CBS fitting of B3LYP/cc‐pCV x Z and B3LYP/pc J ‐ n predicted SSCC values, the accurate value of 2 J (D,H) = − 1.082 ± 0.030 Hz of HOD in chloroform‐ d 1 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.