title: Theoretical study on σ- and π-hole carboncarbon bonding interactions: implications in CFC chemistry.
abstract: In this manuscript the ability of CO2and several CFCs to establish noncovalent carboncarbon interactions (termed as noncovalent carboncarbon bonding) with atmospheric gases CO, ethene and ethyne has been studied at the RI-MP2/def2-TZVPD level of theory. We have used several CFCs (CFCl3, CF3Cl, CF2Cl2and CH3F) and the CO2molecule as σ- and π-hole carbon bond donors (electron poor carbon atoms). As electron rich moieties we have used CO, ethene and ethyne (electron rich carbon atom bearing molecules). We have also used Bader's theory of "atoms in molecules" to further analyse and characterize the noncovalent interactions described herein. Finally, we have analyzed possible cooperativity effects between the noncovalent carboncarbon bonding and hydrogen bonding interactions in the case of ethyne.
authors.affiliation: Department of Chemistry Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares, Spain. toni.frontera@uib.es.
authors.forename: Antonio
authors.initials: A
authors.lastname: Bauzá
authors.affiliation: Department of Chemistry Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares, Spain. toni.frontera@uib.es.
authors.forename: Antonio
authors.identifier: http://orcid.org/0000-0001-7840-2139
authors.initials: A
authors.lastname: Frontera