Current density and molecular magnetic properties
| Autor: | Maria Dimitrova, Dage Sundholm, Raphael J. F. Berger |
|---|---|
| Přispěvatelé: | Department of Chemistry |
| Rok vydání: | 2021 |
| Předmět: |
HARTREE-FOCK CALCULATIONS
116 Chemical sciences RING CURRENTS MOBIUS AROMATICITY 010402 general chemistry 01 natural sciences Catalysis Paramagnetism Theory of relativity CHARGE-DISTRIBUTIONS 0103 physical sciences Materials Chemistry Molecular symmetry Quantum Topology (chemistry) QUANTUM TOPOLOGY Physics SPHERICAL AROMATICITY RESONANCE SHIELDING TENSORS 010304 chemical physics Condensed matter physics Metals and Alloys RESPONSE PROPERTIES General Chemistry 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Magnetic field Ceramics and Composites CONTINUOUS TRANSFORMATION Current density SELF-CONSISTENT-FIELD Antiaromaticity |
| Zdroj: | Chemical Communications. 57:12362-12378 |
| ISSN: | 1364-548X 1359-7345 |
| Popis: | We give an overview of the molecular response to an external magnetic field perturbing quantum mechanical systems. We present state-of-the-art methods for calculating magnetically-induced current-density susceptibilities. We discuss the essence and properties of current-density susceptibilities and how molecular magnetic properties can be calculated from them. We also review the theory of spin-current densities, how relativity affects current densities and magnetic properties. An overview of the magnetic ring-current criterion for aromaticity is given, which has implications on theoretical and experimental research. The recently reported theory of antiaromaticity and how molecular symmetry affects the magnetic response are discussed and applied to closed-shell paramagnetic molecules. The topology of magnetically induced current densities and its consequences for molecular magnetic properties are also presented with twisted and toroidal molecules as examples. |
| Databáze: | OpenAIRE |
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