The chalcogen bond: can it be formed by oxygen?

Several recent studies have shown that chalcogen bonds originate from the σ-holes localized on the electron-deficient surface of the Group 16 atoms (sulfur, selenium and tellurium) in molecules; however, the oxygen atom in molecules does not appear to form such a bond. In this study, we have considered oxygen difluoride (OF2) as a prototypical Lewis acid, and 11 Lewis bases as partner interacting species (CH3F, CH3Cl, CH3Br, H2CO, HFCO, HF, SO, CH3CN, PN, HSCN and HCN). Their complexes are examined using DFT-M06-2X and ab initio first-principles calculations at the MP2 level of theory, in conjunction with Dunning's all-electron correlated basis set aug-cc-pVTZ.

Volume-rendering on a 3D hyperwall: A molecular visualization platform for research, education and outreach.

We present a unique platform for molecular visualization and design that uses novel subatomic feature detection software in tandem with 3D hyperwall visualization technology. We demonstrate the fleshing-out of pharmacophores in drug molecules, as well as reactive sites in catalysts, focusing on subatomic features. Topological analysis with picometer resolution, in conjunction with interactive volume-rendering of the Laplacian of the electronic charge density, leads to new insight into docking and catalysis.