Solvent effects on the spin-spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations

Magnetic Resonance in Chemistry : MRC
Magdalena Pecul, Kenneth Ruud

Abstract

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.

Citations

Apr 10, 2009·The Journal of Chemical Physics·Andreas MøgelhøjJacob Kongsted
Mar 19, 2014·The Journal of Chemical Physics·Andreas W GötzLucas Visscher
Jan 11, 2005·The Journal of Chemical Physics·Magdalena PeculSonia Coriani
Dec 22, 2007·Magnetic Resonance in Chemistry : MRC·Aleksandr B SahakyanHenry A Panosyan
Oct 15, 2013·Magnetic Resonance in Chemistry : MRC·J San FabiánR H Contreras
Jun 6, 2013·Magnetic Resonance in Chemistry : MRC·Teobald KupkaJakub Kaminský
Aug 19, 2008·The Journal of Physical Chemistry. a·Mikkel B HansenOve Christiansen
Mar 12, 2013·Journal of Chemical Theory and Computation·Bimal Pudasaini, Benjamin G Janesko
Mar 10, 2012·The Journal of Physical Chemistry. a·Teobald KupkaJakub Kaminsky
Feb 24, 2006·The Journal of Physical Chemistry. a·Magdalena PeculKenneth Ruud

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