ArticleThe journal of physical chemistry. A2021
Quantification of the Helicality of Helical Molecular Orbitals.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Unidirectional rotation in a molecular motor driven by angular-momentum transfer via helical orbitals.Nature chemistry · 2026Article
- A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes.ACS physical chemistry Au · 2026Article
- Properties and applications of [Beilstein journal of organic chemistry · 2026Review
- Chirality-Induced Spin Selectivity: A Minimal Model.The journal of physical chemistry letters · 2025Article
- Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-Molecule Junctions.JACS Au · 2025Article
- Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters.Molecules (Basel, Switzerland) · 2024Article
- Understanding Current Density in Molecules Using Molecular Orbitals.The journal of physical chemistry. A · 2023Article
- 1,3-Butadiynamides the Ethynylogous Ynamides: Synthesis, Properties and Applications in Heterocyclic Chemistry.Molecules (Basel, Switzerland) · 2023Review
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The frontier molecular orbital (MO) topology of linear carbon molecules, such as polyynes, can be visually identified as helices. However, there is no clear way to quantify the helical curvature of these π-MOs, and it is thus challenging to quantify correlations between the helical curvature and molecular properties. In this paper, we develop a method that enables us to compute the helical curvature of MOs based on their nodal planes. Using this method, we define a robust way of quantifying the helical nature of MOs (helicality) by their deviation from a perfect helix. We explore several limiting cases, including polyynes, metallacumulenes, cyclic allenes, and spiroconjugated systems, where the change in helical curvature is subtle yet clearly highlighted with this method. For example, we show that strain only has a minor effect on the helicality of the frontier orbitals of cycloallenes and that the MOs of spiroconjugated systems are close to perfect helices around the spiro-carbon. Our work provides a well-defined method for assessing orbital helicality beyond visual inspection of MO isosurfaces, thus paving the way for future studies of how the helicality of π-MOs affects molecular properties.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.