Evolution of chemical bonding and electron density rearrangements during D3h → D3d reaction in monolayered TiS2: A QTAIM and ELF study

Monolayered titanium disulfide TiS 2 , a prospective nanoelectronic material, was previously shown to be subject to an exothermic solid‐state D 3h –D 3d reaction that proceeds via a newly discovered transition state. Here, we study the reaction in detail using topological methods of quantum chemistry (quantum theory of atoms in molecules and electron localization function analysis) and show how electron density and chemical bonding between the atoms change in the course of the reaction. The reaction is shown to undergo a series of topological catastrophes, associated with elementary chemical events such as break and formation of bonds (including the unexpected formation of SS bonding between sulfur layers), and rearrangement of electron density of outer valence and core shells. © 2014 Wiley Periodicals, Inc.