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Solvent Effects on the Spin–spin Coupling Constants of Acetylene Revisited: Supermolecular and Polarizable Continuum Model Calculations by Magdalena Pecul; Kenneth Ruud is a Chemistry article available to read on EtoBox.

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The solvent shifts of the spin-spin coupling constants of acetylene were calculated using the polarizable continuum model (PCM) for solvents ranging in polarity from cyclohexane to water, using both density functional theory (DFT) and the complete active space self-consistent field (CASSCF) method. The spin-spin coupling constants were also calculated for complexes of acetylene with water, acetonitrile, acetone and benzene using DFT/B3LYP. It is demonstrated that PCM reproduces the substantial experimental solvent shifts of the (1)J(C,C) and (1)J(C,H) couplings with great accuracy. The sign and approximate magnitude are also rendered correctly by the supermolecular method, in spite of the limitation of the models, which included only one or two solvent molecules.

Who reads Solvent Effects on the Spin–spin Coupling Constants of Acetylene Revisited: Supermolecular and Polarizable Continuum Model Calculations?

Author

Magdalena Pecul; Kenneth Ruud

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; John Wiley and Sons Ltd; Wiley (ISSN 0749-1581)

Published

2004

Language

EN

Field

Chemistry (Physical Sciences)