A new principle known as Minimum Magnetizability Principle has recently been introduced in the context of Density Functional Theory. In order to validate this principle, changes in the magnetizability (Δξ) and its cube-root (Δξ1/3) are computed at B3LYP/LanL2DZ level of theory for some elementary chemical reactions. The principle is found to be valid for 77% of reactions under study. It is observed that the molecules with the lowest sum of ξ or ξ1/3 are generally the most stable. The principle fails to work in the presence of hard species. A comparative study is also made with change in hardness (Δη), electrophilicity index (Δω), polarizability (Δα) and their cube-roots (Δη1/3, Δω1/3, Δα1/3). It is observed that the Minimum Magnetizability Principle is nearly as reliable as Minimum Electrophilicity Principle. It appears that this principle could be helpful in predicting the direction of diverse reactions as well as stable geometrical arrangements.
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A new principle known as Minimum Magnetizability Principle has recently been introduced in the context of Density Functional Theory. In order to validate this principle, changes in the magnetizability (Δξ) and its cube-root (Δξ1/3) are computed at B3LYP/LanL2DZ level of theory for some elementary chemical reactions. The principle is found to be valid for 77% of reactions under study.
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Chemphyschem
September 2018
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5, CZ -, 62500, Brno, Czech Republic.
Magnetic properties are commonly used to identify new aromatic molecules because it is generally believed that magnetization and energetic stability are correlated. To verify the potential correlation between the energy and magnetic response properties, we examined a set of 198 isomers of C H . The energy and magnetic properties of these molecules can be directly compared with no need to invoke any arbitrary reference state because the studied systems are all isomers.
View Article and Find Full Text PDFOn the existence of a natural common gauge-origin for the calculation of magnetic properties of atoms and molecules via gaugeless basis sets.
J Chem Phys
April 2012
Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy.
It is proven that, within the conventional approach using a common origin and gaugeless basis sets for the calculation of atomic magnetizability and Larmor current density induced by an external magnetic field, the natural gauge origin coincides with the nucleus. Recipes for defining an optimal gauge origin for the calculation of magnetizability and magnetic shielding at the nuclei of a molecule are given. Within the common origin approach, the paramagnetic contributions to the components of magnetic tensors of a molecule are represented by a minimum number of non-vanishing parameters if the gauge origin is chosen at a point characterized by the total molecular symmetry, e.
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