Stability of the polyynic form of C18, C22, C26, and C30 nanorings: a challenge tackled by range-separated double-hybrid density functionals-Reference-Cited by-同舟云学术

Stability of the polyynic form of C₁₈, C₂₂, C₂₆, and C₃₀ nanorings: a challenge tackled by range-separated double-hybrid density functionals

Published:2022 Issue:7 Volume:24 Page:4515-4525
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Brémond E.¹^ORCID,Pérez-Jiménez A. J.²^ORCID,Adamo C.³⁴^ORCID,Sancho-García J. C.²^ORCID

Affiliation:

1. Université de Paris, ITODYS, CNRS, F-75006 Paris, France

2. Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain

3. Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS), UMR 8060, F-75005 Paris, France

4. Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005, Paris, France

Abstract

We calculate the relative energy between the cumulene and polyyne structures of a set of C4k+2 (k = 4–7) rings (C18, C22, C26, and C30 prompted by the recent synthesis of the cyclo[18]carbon (or simply C18) compounds.

Funder

Ministerio de Ciencia e Innovación

Agence Nationale de la Recherche

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/D1CP04996H

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