Investigation of the metastable structures of polyiodide in acetonitrile studied using global reaction route mapping and the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution-Reference-Cited by-同舟云学术

Investigation of the metastable structures of polyiodide in acetonitrile studied using global reaction route mapping and the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

Published:2022 Issue:38 Volume:24 Page:23712-23717
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Suda Kayo¹,Yokogawa Daisuke¹^ORCID

Affiliation:

1. Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan

Abstract

We theoretically analyzed the metastable structures of I7− in acetonitrile using global reaction route mapping and the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution.

Funder

Institute for Quantum Chemical Exploration

Precursory Research for Embryonic Science and Technology

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02719D

Reference29 articles.

1. Synthesis, Structure, and Bonding in Polyiodide and Metal Iodide−Iodine Systems

2. Polyhalogen and Polyinterhalogen Anions from Fluorine to Iodine

3. Review of recent progress in solid-state dye-sensitized solar cells

4. Iodine Release and Recovery, Influence of Polyiodide Anions on Electrical Conductivity and Nonlinear Optical Activity in an Interdigitated and Interpenetrated Bipillared-Bilayer Metal–Organic Framework

5. 1D-confinement of polyiodides inside single-wall carbon nanotubes

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