NMR parameters of FNNF as a test for coupled cluster methods: CCSDT shielding and CC3 spin-spin coupling
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NMR parameters of FNNF as a test for coupled cluster methods : CCSDT shielding and CC3 spin-spin coupling. / Jaszunski, Michal; Sauer, Stephan P. A.; Faber, Rasmus; Wilson, David J. D.
In: Physical Chemistry Chemical Physics, Vol. 22, No. 37, 30.09.2020, p. 21350-21359.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - NMR parameters of FNNF as a test for coupled cluster methods
T2 - CCSDT shielding and CC3 spin-spin coupling
AU - Jaszunski, Michal
AU - Sauer, Stephan P. A.
AU - Faber, Rasmus
AU - Wilson, David J. D.
PY - 2020/9/30
Y1 - 2020/9/30
N2 - NMR shielding and spin-spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations. The FNNF system, containing multiple N-F bonds and fluorine atoms, provides a severe test of computational methods. Coupled-cluster methods were used with large basis sets and complete basis set (CBS) extrapolations of the equilibrium geometry results, with vibrational and relativistic corrections. Shielding constants were calculated with basis sets as large as aug-cc-pCV7Z, together with coupled-cluster expansions up to CCSDT, at the all-electron CCSD(T)/aug-cc-pCVQZ optimized geometries. Spin-spin coupling constants have been determined with specialized versions of the correlation consistent basis sets ccJ-pVXZ, further augmented with diffuse functions. All-electron coupled-cluster methods up to CC3 were applied in these calculations. The results of this work highlight the application of state-of-the-art theoretical techniques, and provide the most accurate NMR properties of FNNF to date, which can serve to guide and supplement NMR experimentation.
AB - NMR shielding and spin-spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations. The FNNF system, containing multiple N-F bonds and fluorine atoms, provides a severe test of computational methods. Coupled-cluster methods were used with large basis sets and complete basis set (CBS) extrapolations of the equilibrium geometry results, with vibrational and relativistic corrections. Shielding constants were calculated with basis sets as large as aug-cc-pCV7Z, together with coupled-cluster expansions up to CCSDT, at the all-electron CCSD(T)/aug-cc-pCVQZ optimized geometries. Spin-spin coupling constants have been determined with specialized versions of the correlation consistent basis sets ccJ-pVXZ, further augmented with diffuse functions. All-electron coupled-cluster methods up to CC3 were applied in these calculations. The results of this work highlight the application of state-of-the-art theoretical techniques, and provide the most accurate NMR properties of FNNF to date, which can serve to guide and supplement NMR experimentation.
U2 - 10.1039/D0CP02730H
DO - 10.1039/D0CP02730H
M3 - Journal article
VL - 22
SP - 21350
EP - 21359
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 37
ER -
ID: 248078889