Next Article in Journal
Extension of the Karplus Relationship for NMR Spin-Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Tetrahydrofuran
Previous Article in Journal / Special Issue
Gas–Phase Studies of Spin–Spin Coupling Constants
Article

The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results

1
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
2
Department of Chemistry, University of Oslo, Box 1033, Blindern, N-0315 Oslo, Norway
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2003, 4(3), 143-157; https://0-doi-org.brum.beds.ac.uk/10.3390/i4030143
Received: 12 September 2002 / Accepted: 10 December 2002 / Published: 25 February 2003
The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to benchmark the performance of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve has been evaluated at the three computational levels. The comparisons with ab initio methods indicate that DFT reproduces the 1J(CH), 1J(CC), and 1J(NH) one-bond couplings well but is less accurate for 1J(CN), 1J(OH), and 1J(CO). While DFT performs well for the geminal couplings 2J(HH) and 2J(CH), it tends to overestimate the vicinal 3J(HH) couplings slightly although it is sufficiently accurate for most purposes. View Full-Text
Keywords: Spin–spin coupling constants; density-functional theory; Karplus curve Spin–spin coupling constants; density-functional theory; Karplus curve
Show Figures

Figure 1

MDPI and ACS Style

Pecul, M.; Helgaker, T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. Int. J. Mol. Sci. 2003, 4, 143-157. https://0-doi-org.brum.beds.ac.uk/10.3390/i4030143

AMA Style

Pecul M, Helgaker T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. International Journal of Molecular Sciences. 2003; 4(3):143-157. https://0-doi-org.brum.beds.ac.uk/10.3390/i4030143

Chicago/Turabian Style

Pecul, Magdalena, and Trygve Helgaker. 2003. "The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results" International Journal of Molecular Sciences 4, no. 3: 143-157. https://0-doi-org.brum.beds.ac.uk/10.3390/i4030143

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop