1.
Magn Reson Chem
; 60(9): 901-914, 2022 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35470458
RESUMO
All possible spin-spin coupling constants, 19 F-19 F, 19 F-13 C, and 19 F-1 H, of pentafluorobenzene were calculated at five different levels of theory, HF, DFT, SOPPA (CCSD), CCSD, and the SOPPA (CCSD)-based composite scheme with taking into account solvent, vibrational, relativistic, and correlation corrections. Most corrections were next to negligible for the long-range couplings but quite essential for the one-bond carbon-fluorine coupling constants. Hartree-Fock calculations were found to be entirely unreliable, while DFT results were comparable in accuracy with the data obtained using the wave function-based methods.