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

S. G. Stepanian; L. Adamowicz

doi:10.1016/j.cplett.2019.137082

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

S. G. Stepanian, L. Adamowicz

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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.

Original language	English (US)
Article number	137082
Journal	Chemical Physics Letters
Volume	740
DOIs	https://doi.org/10.1016/j.cplett.2019.137082
State	Published - Feb 2020

Keywords

Ab-initio calculations
Acetonitrile-water complex
Dipole bound anion
Structural topology

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2019.137082

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title = "Rich structural topology of the anion formed by the complex of acetonitrile with two water molecules",

abstract = "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.",

keywords = "Ab-initio calculations, Acetonitrile-water complex, Dipole bound anion, Structural topology",

author = "Stepanian, {S. G.} and L. Adamowicz",

note = "Funding Information: An allocation of computer time from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. This work was supported by the National Academy of Sciences of Ukraine (Grants N 07-01-18/19 and 0117U002287). Funding Information: An allocation of computer time from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. This work was supported by the National Academy of Sciences of Ukraine (Grants N 07-01-18/19 and 0117U002287 ). Appendix A Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

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doi = "10.1016/j.cplett.2019.137082",

language = "English (US)",

volume = "740",

journal = "Chemical Physics Letters",

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AU - Stepanian, S. G.

AU - Adamowicz, L.

N1 - Funding Information: An allocation of computer time from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. This work was supported by the National Academy of Sciences of Ukraine (Grants N 07-01-18/19 and 0117U002287). Funding Information: An allocation of computer time from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged. This work was supported by the National Academy of Sciences of Ukraine (Grants N 07-01-18/19 and 0117U002287 ). Appendix A Publisher Copyright: © 2020 Elsevier B.V.

PY - 2020/2

Y1 - 2020/2

N2 - 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.

AB - 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.

KW - Ab-initio calculations

KW - Acetonitrile-water complex

KW - Dipole bound anion

KW - Structural topology

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JO - Chemical Physics Letters

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

Abstract

Keywords

ASJC Scopus subject areas

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