ReviewWiley interdisciplinary reviews. Computational molecular science
Theory and practice of uncommon molecular electronic configurations.
Review in Wiley interdisciplinary reviews. Computational molecular science. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
43 citing papers in PubMed.
- Asymmetric Chichibabin diradicaloids: synthesisChemical science · 2026Article
- Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach.RSC advances · 2026Article
- Bond and Antibond Resonances: A Unified Framework for Singlet Biradical Character.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Photocatalysis as a mechanistic probe for the Staudinger β-lactam synthesis.Chem catalysis · 2025Article
- Synthesis and Characterization of a π-Extended Clar's Goblet.Journal of the American Chemical Society · 2025Article
- Multiconfigurational Ground State of a Diradicaloid Characterized at the Atomic Scale.Journal of the American Chemical Society · 2025Article
- Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.Journal of chemical theory and computation · 2025Article
- Factors Controlling Diastereoselectivity and Reactivity in the Catalytic Aerobic Carbooxygenation of (E)-2-Fluoro-3-aryl-allyl Nitroacetates.Chemistry, an Asian journal · 2025Article
- Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.Molecules (Basel, Switzerland) · 2024Article
- Article
- Bistability between π-diradical open-shell and closed-shell states in indeno[1,2-a]fluorene.Nature chemistry · 2024Article
- Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations.Inorganic chemistry · 2024Article
- Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.Molecules (Basel, Switzerland) · 2024Article
- Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory.The journal of physical chemistry letters · 2023Review
- Rational Design of Persistent Phosphorus-Centered Singlet Tetraradicals and Their Use in Small-Molecule Activation.Journal of the American Chemical Society · 2023Article
- TAO-DFT with the Polarizable Continuum Model.Nanomaterials (Basel, Switzerland) · 2023Article
- Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics.Chemical science · 2022Review
- Redox-Addressable Single-Molecule Junctions Incorporating a Persistent Organic Radical.Angewandte Chemie (International ed. in English) · 2022Article
- TAO-DFT fictitious temperature made simple.RSC advances · 2022Article
- Defect-Induced π-Magnetism into Non-Benzenoid Nanographenes.Nanomaterials (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review.
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Registered trials
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