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Novel Chemical Bonds, Planar Multi-Coordinate Topologies and Their Functional Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 December 2021) | Viewed by 2969

Special Issue Editors


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Guest Editor
Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
Interests: novel chemical bond; spin-polarized bond; singlet diradical; Be−Be Bonds; planar multi-coordinate topology; structure search; entirely planar topology two-dimensional functional material; electrocatalytic or photocatalytic mechanism on surface or interface

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Guest Editor
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Interests: atomic clusters with novel electronic and unusual structure; pi-pi interactions; planar hyper-coordinate motifs; novel aromaticity; structure search

Special Issue Information

Dear Colleagues,

Due to their extraordinary structures and the rule-breaking traditional recognition of molecular bonding and electron property, the search for the clusters and 2D materials with novel chemical bonding interaction and planar multi-coordinate (hyper-coordinate) motif together with their potential functional applications, have been rapidly developed and flourished in the field of computational and theoretical chemistry in recent years.

In this present Special Issue intends to highlight the results of theoretical and experimental studies on: the planar hyper-coordinate (multi-coordinate) clusters and 2D materials, including planar tetra-coordinate, tetra-coordinate, hexa-coordinate and other motifs; the recent progress on novel chemical bonds or electron interactions, including pi-pi interaction, spin-polarized bond, charge-shift bond, halogen bond, chalcogen bond and singlet diradical and other unusual interactions. Besides the structural novelty and contribution, the advances on the corresponding various functional applications originated from the aforesaid motifs are also welcomed to be included in the Special Issue.

Original manuscripts (full-length articles, short communications, highlights, or mini reviews) address the results from theoretical and experimental investigations, with reference to theoretical methods, algorithm, program coding and other state-of-the-art innovation are all welcome.

Prof. Dr. Min Zhang
Prof. Dr. Zhong-hua Cui
Guest Editors

Manuscript Submission Information

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Keywords

  • novel chemical bond
  • electron interaction
  • planar multi-coordinate
  • planar hyper-coordinate
  • planar tetra-coordinate
  • planar penta-coordinate
  • planar hexa-coordinate
  • pi-pi interaction
  • singlet diradical
  • spin-polarized bond
  • charge-shift bonds
  • halogen bond
  • chalcogen bond
  • structure search
  • planar topology two-dimensional structure
  • catalytic mechanism on surface or interfaces
  • functional application

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Published Papers (1 paper)

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Research

9 pages, 1613 KiB  
Article
Sulphur-Bridged BAl5S5+ with 17 Counting Electrons: A Regular Planar Pentacoordinate Boron System
by Yuhan Ye, Yiqiao Wang, Min Zhang, Yun Geng and Zhongmin Su
Molecules 2021, 26(17), 5205; https://doi.org/10.3390/molecules26175205 - 27 Aug 2021
Cited by 4 | Viewed by 2225
Abstract
At present, most of the reported planar pentacoordinate clusters are similar to the isoelectronic substitution of CAl5+, with 18 counting electrons. Meanwhile, the regular planar pentacoordinate boron systems are rarely reported. Hereby, a sulphur-bridged BAl5S5+ system [...] Read more.
At present, most of the reported planar pentacoordinate clusters are similar to the isoelectronic substitution of CAl5+, with 18 counting electrons. Meanwhile, the regular planar pentacoordinate boron systems are rarely reported. Hereby, a sulphur-bridged BAl5S5+ system with a five-pointed star configuration and 17 counting electrons is identified at the global energy minimum through the particle-swarm optimization method, based on the previous recognition on bridged sulphur as the peripheral tactics to the stable planar tetracoordinate carbon and boron. Its outstanding stability has been demonstrated by thermodynamic analysis at 900 K, electronic properties and chemical bonding analysis. This study provides adequately theoretical basis and referable data for its experimental capture and testing. Full article
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