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

doi:10.3390/i4030143

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Int. J. Mol. Sci. 2003, 4(3), 143-157; doi:10.3390/i4030143

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

Magdalena Pecul^1,* and Trygve Helgaker²

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.

Received: 12 September 2002 / Accepted: 10 December 2002 / Published: 25 February 2003

(This article belongs to the Special Issue Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part I)

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Abstract: 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.

Keywords: Spin–spin coupling constants; density-functional theory; Karplus curve

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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.

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.

Chicago/Turabian Style

Pecul, Magdalena; Helgaker, Trygve. 2003. "The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results." Int. J. Mol. Sci. 4, no. 3: 143-157.

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