TlxO (x = 2 - 4) contain novel linear di-coordinated, T-shaped tri-coordinated and square-planar tetra-coordinated oxygen

Publication date: Available online 31 March 2017 Source:Computational and Theoretical Chemistry Author(s): Ke Zhou, Soumendra Roy, Cai-bin Zhao The clusters TlxO (x = 2 - 4) were studied using density functional theory (B3PW91). The global minima contain linear di-coordinated, T-shaped, tri-coordinated and square-planar tetra-coordinated oxygen for Tl2O, Tl3O and Tl4O, respectively. The 18-valence electron rule and the preference for planar structure for Tl4 contribute to square structure for Tl4O. The NICS values reveal that the σ and π double aromaticity (especially π aromaticity) contributes to stabilizing the planar tetra-coordinated bonding of oxygen. In addition, the trend in stability of n-coordinated oxygen structures are found to be in the following order: 4>3>2>1. Graphical abstract

Source: Computational and Theoretical Chemistry - March 31, 2017 Category: Chemistry Source Type: research