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Sequestration of CO 2 by Phosphatrane Molecules
Author(s) -
SánchezSanz Goar,
Alkorta Ibon,
Elguero José,
Trujillo Cristina
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900905
Subject(s) - adduct , chemistry , molecule , atoms in molecules , covalent bond , density functional theory , electron density , toluene , computational chemistry , chemical physics , crystallography , electron , organic chemistry , physics , quantum mechanics
The stationary points for the reaction between the CO 2 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 CO 2 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.