Efficiency of the NICSzz-scan curves to probe the antiaromaticity of organic and inorganic rings/cages

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发布日期 2009-06-30
DOI 10.1039/B903677F
影响因子 3.676
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摘要

In the present study it was demonstrated that the NICSzz-scan patterns along with symmetry-based selection rules can unequivocally probe the antiaromaticity in a wide range of antiaromatic organic and inorganic rings/cages. The NICSzz-scan profiles typical of antiaromaticity correspond to symmetric curves around the axis perpendicular to the ring plane with the positive NICSzz(R) values decaying rapidly and monotonically with respect to the distance R from the ring center. The magnitude of the induced paratropic ring currents is determined by the magnitude of the excitation energies of the rotationally (Rz) allowed HOMO → LUMO transitions. The appearance of the NICSzz-scan curves in conjunction with the symmetry-based selection rules constitute a powerful magnetic criterion of antiaromaticity capable of predicting the antiaromaticity in the realm of antiaromatic organic, inorganic and “all-metal” molecules lifting up all controversies with respect to the aromaticity/antiaromaticity for some peculiar aromatic/antiaromatic molecules.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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