The 1H2H, 17O1H coupling constants and the 16O/18O induced proton isotope shift in water

Complete basis set B3LYP NMR calculations of CDCl3 solvent's water fine spectral details

“…1(A), indicating different magnetic fields experienced by water are confusing, however, the existence of molecular water, containing H/D isotopes in the gas phase and in hydrophobic solvents have been confirmed by 1 H and 17 O NMR studies. [3,6,43] The origin of H 2 O singlet At very low concentration, the monomeric water could be embedded in nonpolar solvent, or, at higher concentrations, Proton-isotropic shielding values of methane and water molecule in the gas phase and CHCl 3 solution calculated at the B3LYP/cc-pVxZ level and fitted toward the basis set limit using Eqn (2) (the cc-pV6Z calculations for CH 4 in CHCl 3 failed and were estimated from the corresponding gas-phase result).…”

“…However, it is a fairly complex and lengthy approach and is out of scope of the present work. Instead, its value from the previous experimental works [6,7] is taken for comparison with the observed signal separation.…”

“…However, there are no measurements on 2 J(D,H) in liquid water and 1 J(O,H) = −79 ± 2 Hz in the gas phase [4] and in liquid water, −89.8 ± 2.3 Hz are used to verify theoretical predictions. [5] In contrary, recently the 2 J(D,H) of water in nitromethane (−1.127 ± 0.004 Hz [6] ) and in gaseous water (−1.06(5) Hz [7] ) were reported. Computational chemistry is widely used to support experimental NMR studies.…”

“…[5,48] j Estimated from 2 J(D,H) in the gas phase. [7] k Renormalized from 2 J(H,D) in liquid nitromethane at 297 K. [6] l J(D,H) in liquid nitromethane. [6] m From Hansen.…”

H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐n and BHandH/XZP Kohn–Sham limits

“…2B, the last three points obtained with both pcJ-n and XZP www.interscience.wiley.com/journal/mrc basis sets produce a reasonable fit of 2 J(HH). Experimental 1 J(OH) and 2 J(HH) of water are −80.6 ± 0.1 [62] and −6.91 ± 0.05 [63] Hz, and the ZPVC and temperature corrections (TC) of 4.58 [64] Hz and 0.67 [64] Hz lead to empirical equilibrium values of −85.18 and −7.58 Hz, respectively. [29] The CBS obtained total couplings in Fig.…”