A theoretical approach to the role of different types of electrons in planar elongated boron clusters

Literature Information

Publication Date 2019-05-23
DOI 10.1039/C9CP00737G
Impact Factor 3.676
Authors

Long Van Duong, Dang Thi Tuyet Mai, My Phuong Pham-Ho


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Abstract

We analyze the thermodynamic stability of some small elongated boron clusters and confirm the relationship between their planarity and their inherent electron configuration […σ2(n+1) π12(n+1) π22n]. Delocalized σ electrons in an elongated bare boron cluster and 2c-2e C–H bonds in a corresponding elongated hydrocarbon play a vital role in maintaining their planar structure. Through the eigenstates derived from a model of a particle moving in a rectangle, the rectangle model, our study suggests that the larger planar elongated boron clusters are not thermodynamically stable. A partition of the electron densities which is consistent with the electron count, points out that the dianionic, neutral and dicationic B102−/0/2+ clusters are doubly σ and π aromatic, singly π aromatic, and doubly σ and π antiaromatic, respectively.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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