Complete basis set B3LYP NMR calculations of CDCl3 solvent's water fine spectral details
✍ Scribed by Teobald Kupka
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 290 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2270
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✦ Synopsis
Abstract
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.