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Evolution of chemical bonding and electron density rearrangements during D 3h → D 3d reaction in monolayered TiS 2 : A QTAIM and ELF study
Author(s) -
Ryzhikov Maxim R.,
Slepkov Vladimir A.,
Kozlova Svetlana G.,
Gabuda Svyatoslav P.
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23662
Subject(s) - exothermic reaction , electron localization function , chemical bond , chemistry , atoms in molecules , chemical reaction , density functional theory , valence electron , electron density , electron , chemical physics , quantum chemical , valence (chemistry) , quantum chemistry , molecule , core electron , computational chemistry , atomic physics , physics , quantum mechanics , organic chemistry , supramolecular chemistry
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 SS bonding between sulfur layers), and rearrangement of electron density of outer valence and core shells. © 2014 Wiley Periodicals, Inc.