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Ryzhikov MR, Slepkov VA, Kozlova SG, et al. Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study. J Comput Chem. 2014;35(22):1641-5doi: 10.1002/jcc.23662.
Ryzhikov, M. R., Slepkov, V. A., Kozlova, S. G., & Gabuda, S. P. (2014). Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study. Journal of computational chemistry, 35(22), 1641-5. https://doi.org/10.1002/jcc.23662
Ryzhikov, Maxim R, et al. "Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study." Journal of computational chemistry vol. 35,22 (2014): 1641-5. doi: https://doi.org/10.1002/jcc.23662
Ryzhikov MR, Slepkov VA, Kozlova SG, Gabuda SP. Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study. J Comput Chem. 2014 Aug 15;35(22):1641-5. doi: 10.1002/jcc.23662. Epub 2014 Jun 19. PMID: 24943852.
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J Comput Chem. 2014 Aug 15;35(22):1641-5. doi: 10.1002/jcc.23662. Epub 2014 Jun 19.

Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study.

Journal of computational chemistry

Maxim R Ryzhikov, Vladimir A Slepkov, Svetlana G Kozlova, Svyatoslav P Gabuda

Affiliations

  1. Laboratory of Physical Chemistry of Condensed Matter, Nikolaev Institute of Inorganic Chemistry SB RAS, 3 Lavrentieva Av, Novosibirsk, 630090, Russian Federation; Natural Sciences Department, Novosibirsk State University, 2 Pirogova Str., Novosibirsk, 630090, Russian Federation.

PMID: 24943852 DOI: 10.1002/jcc.23662

Abstract

Monolayered titanium disulfide TiS2, a prospective nanoelectronic material, was previously shown to be subject to an exothermic solid-state D3h -D3d 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.

Copyright © 2014 Wiley Periodicals, Inc.

Keywords: DFT; electron localization function; monolayered titanium disulfide; quantum theory of atoms in molecules; solid-state reaction

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