Molecular π-Orbital Construction for Non-Planar Conjugated Systems

We extend the π-orbital space (PiOS) method introduced for planar π-conjugated molecular systems [J. Chem. Theory Comput. 2019, 15, 1679] to also allow constructing efficient π-orbital active spaces for non-planar π-conjugated systems. We demonstrate the performance of this method with multiconfigurational and multireference calculations on prototypical non-planar π-systems: cycloacenes, short carbon nanotubes, various conformations of the 2,2-bipyridine anion, and C20 fullerenes.

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright ©2023 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.3c00949.

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Work Title Molecular π-Orbital Construction for Non-Planar Conjugated Systems
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Open Access
Creators
  1. Elvira R. Sayfutyarova
License In Copyright (Rights Reserved)
Work Type Article
Publisher
  1. Journal of Chemical Theory and Computation
Publication Date December 22, 2023
Publisher Identifier (DOI)
  1. https://doi.org/10.1021/acs.jctc.3c00949
Deposited April 17, 2025

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  • Created

    April 17, 2025 14:11 by Researcher Metadata Database

  • Added nonplanarPiOS_manuscript_revised.docx

    April 17, 2025 14:11 by Researcher Metadata Database

  • Added Creator Elvira R. Sayfutyarova

    April 17, 2025 14:11 by Researcher Metadata Database

  • Published

    April 17, 2025 14:11 by Researcher Metadata Database

  • Updated

    April 17, 2025 22:05 by [unknown user]

  • Updated Publication Date, Publisher's Statement Show Changes

    April 30, 2025 20:32 by avs5190

    Publication Date
    • 2024-01-09
    • 2023-12-22
    Publisher's Statement
    • This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright ©, [include copyright notice from the published article] after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see ACS Articles on Request ].”
    • This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright ©2023 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.3c00949.