Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/75106
Título: Complexes containing CO2and SO2. Mixed dimers, trimers and tetramers
Autores/as: Azofra Mesa, Luis Miguel 
Scheiner, Steve
Clasificación UNESCO: 2307 Química física
Fecha de publicación: 2014
Publicación seriada: Physical Chemistry Chemical Physics 
Resumen: Mixed dimers, trimers and tetramers composed of SO2 and CO2 molecules are examined by ab initio calculations to identify all minimum energy structures. While AIM formalism leads to the idea of a pair of CO bonds in the most stable heterodimer, bound by some 2 kcal mol1 , NBO analysis describes the bonding in terms of charge transfer from O lone pairs of SO2 to the CO p* antibonding orbitals. The second minimum on the surface, just slightly less stable, is described by AIM as containing a single OO chalcogen bond. The NBO picture is that of two transfers in opposite directions: one from a SO2 O lone pair to a p* antibond of CO2, supplemented by CO2 Olp - p*(SO). Decomposition of the interaction energies points to electrostatic attraction and dispersion as the dominant attractive components, in roughly equal measure. The various heterotrimers and tetramers generally retain the dimer structure as a starting point. Cyclic oligomers are favored over linear geometries, with a preference for complexes containing larger numbers of SO2 molecules.
URI: http://hdl.handle.net/10553/75106
ISSN: 1463-9076
DOI: 10.1039/C3CP55489A
Fuente: Physical chemistry chemical physics [ISSN 1463-9076], v. 16, 5142-5149
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