Fluorine spin-spin coupling constants of pentafluorobenzene revisited at the ab initio correlated levels

Bibliographische Detailangaben
Veröffentlicht in:	Magnetic resonance in chemistry : MRC. - 1985. - 60(2022), 9 vom: 26. Sept., Seite 901-914
1. Verfasser:	Ukhanev, Stepan A (VerfasserIn)
Weitere Verfasser:	Fedorov, Sergei V, Rusakov, Yuriy Y, Rusakova, Irina L, Krivdin, Leonid B
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2022
Zugriff auf das übergeordnete Werk:	Magnetic resonance in chemistry : MRC
Schlagworte:	Letter CCSD DFT HF SOPPA (CCSD) computational 19F NMR fluorine spin-spin coupling constants pentafluorobenzene Solvents Fluorine mehr... 284SYP0193 Carbon 7440-44-0

Beschreibung
Zusammenfassung:	© 2022 John Wiley & Sons Ltd. 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
Beschreibung:	Date Completed 03.08.2022 Date Revised 22.08.2022 published: Print-Electronic Citation Status MEDLINE
ISSN:	1097-458X
DOI:	10.1002/mrc.5276