Rich structural topology of the anion formed by the complex of acetonitrile with two water molecules

[Display omitted] •Structure of anion trimer of an acetonitrile and two water molecules is studied.•Eight anion configurations are identified.•Three categories of the anions are found. Ab-initio quantum-mechanical calculations are performed to determine structures and energetic of anions formed by t...

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Bibliographic Details
Published in:Chemical physics letters 2020-02, Vol.740, p.137082, Article 137082
Main Authors: Stepanian, S.G., Adamowicz, L.
Format: Article
Language:English
Subjects:
Ab-initio calculations
Acetonitrile-water complex
Dipole bound anion
Structural topology
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Summary:[Display omitted] •Structure of anion trimer of an acetonitrile and two water molecules is studied.•Eight anion configurations are identified.•Three categories of the anions are found. Ab-initio quantum-mechanical calculations are performed to determine structures and energetic of anions formed by the trimer of an acetonitrile molecule and two water molecules. In total, eight anion configurations corresponding to separate local minima of the anion potential energy surface are identified. All eight anions have positive vertical electron detachment energies. The identified anions belong to the following three categories: dipole-bound anions, anions where the excess electron is suspended between two fragments of the trimer, and solvated covalent anions.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2019.137082