Indirect NMR spin–spin coupling constants in diatomic alkali halides

Ultrafast vibrational relaxation of diatomic chalcogen hydrides in alkali halides

The energy relaxation times of the fundamental stretching modes in the electronic ground state of OH, OD, SH, and TeH in a variety of alkali halides are measured by incoherent laser saturation and found to vary from 0.3 to 3 ns at 1.7 K. These vibrational lifetimes are between 4 and 8 orders of magnitude smaller than those of other heteronuclear diatomics diluted in crystals, including the ioni...

Indirect Nuclear Spin-Spin Coupling Constants

Indirect nuclear spin-spin coupling constants J(11B,1H) and J(11B, 11B) in neutral and anionic boron hydrides 1 – 17, calculated at the B3LYP/6-311+G(d,p) level of theory, are in good agreement with experimental data if available. This is shown for [BH4]− (1), B2H6 (2), B4H10 (3), B5H9 (4), or [B2H7]− (12). The calculations can be used to obtain values for those coupling constants for which exp...

Frenkel Defects in Alkali Halides

Relativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides1,2

The accurate calculation of the isotropic (Jiso) and anisotropic (DJ) parts of indirect nuclear spin–spin coupling tensors is a stringent test for quantum chemistry, particularly for couplings involving heavy isotopes where relativistic effects and relativity – electron correlation cross terms are expected to play an important role. Experimental measurements on diatomic molecules in the gas pha...

Calculation of NMR Spin-Spin Coupling Constants in Strychnine.

We compare the NMR indirect nuclear spin-spin coupling constants in strychnine calculated using density functional theory (DFT) with the semiempirical relativistic force field (RFF) method of Kutateladze and Mukhina (KM) (J. Org. Chem. 2015, 80, 10838-10848). DFT values significantly more accurate than those obtained by KM for their comparison with RFF values can be obtained, at a lower cost, b...