Sequestration of CO2 by Phosphatrane Molecules

Goar Sánchez-Sanz, Ibon Alkorta, José Elguero, Cristina Trujillo

Research output: Contribution to journalArticlepeer-review

Abstract

The stationary points for the reaction between the CO2 and nine different phosphatranes molecules have been characterized by means of MP2 computational methods. Two minima structures have been located: a pnicogen bonded complex where one of the oxygen atoms of CO2 acts as electron donor and an adduct that presents a covalent P−C linkage. The corresponding transition state structure linking the two minima has also been characterized. In gas phase, the pnicogen bonded complex is more stable than the corresponding adduct except in one case. In contrast, the inclusion of the solvent effect (toluene and THF), reverts the stability, being in all cases the different adducts more stable than the pnicogen bonded complexes. The electronic properties of the systems have been analysed with the Quantum Theory of Atoms in Molecules (QTAIM) and Electron Density Shift (EDS) methods.

Original languageEnglish
Pages (from-to)3195-3200
Number of pages6
JournalChemPhysChem
Volume20
Issue number23
DOIs
Publication statusPublished - 3 Dec 2019

Keywords

  • CO sequestration
  • molecular recognition
  • non-covalent interactions
  • phosphatranes
  • pnicogen bonds

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