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Open AccessArticle

Solvent and Substituent Effects on the Phosphine + CO2 Reaction

Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain
Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, Dublin 2, Ireland
Irish Centre of High-End Computing, Grand Canal Quay, Dublin 2, Ireland
Authors to whom correspondence should be addressed.
Inorganics 2018, 6(4), 110;
Received: 25 September 2018 / Revised: 1 October 2018 / Accepted: 3 October 2018 / Published: 10 October 2018
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
A theoretical study of the substituent and solvent effects on the reaction of phosphines with CO2 has been carried out by means of Møller-Plesset (MP2) computational level calculations and continuum polarizable method (PCM) solvent models. Three stationary points along the reaction coordinate have been characterized, a pre-transition state (TS) assembly in which a pnicogen bond or tetrel bond is established between the phosphine and the CO2 molecule, followed by a transition state, and leading finally to the adduct in which the P–C bond has been formed. The solvent effects on the stability and geometry of the stationary points are different. Thus, the pnicogen bonded complexes are destabilized as the dielectric constant of the solvent increases while the opposite happens within the adducts with the P–C bond and the TSs trend. A combination of the substituents and solvents can be used to control the most stable minimum. View Full-Text
Keywords: non-covalent interactions; MP2; interaction energy; pnicogen bonds non-covalent interactions; MP2; interaction energy; pnicogen bonds
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MDPI and ACS Style

Alkorta, I.; Trujillo, C.; Sánchez-Sanz, G.; Elguero, J. Solvent and Substituent Effects on the Phosphine + CO2 Reaction. Inorganics 2018, 6, 110.

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