Revealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density Partitioning

2008 ◽  
Vol 73 (23) ◽  
pp. 9251-9258 ◽  
Author(s):  
Dmitry Yu. Zubarev ◽  
Alexander I. Boldyrev
Keyword(s):  
Chemical Bonding ◽  
Aromatic Molecules ◽  
Natural Density ◽  
Bonding Patterns ◽  
Adaptive Natural Density Partitioning

Chemical bonding analysis of excited states using the adaptive natural density partitioning method

2019 ◽  
Vol 21 (18) ◽  
pp. 9590-9596 ◽  
Author(s):  
Nikolay V. Tkachenko ◽  
Alexander I. Boldyrev
Keyword(s):  
Chemical Bond ◽  
Excited States ◽  
Chemical Bonding ◽  
Bonding Analysis ◽  
Novel Approach ◽  
Natural Density ◽  
Adaptive Natural Density Partitioning

A novel approach to chemical bond analysis for excited states has been developed.

scholarly journals Occurrence of Double Bond in π-Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7232
Author(s):  
Nikolay V. Tkachenko ◽  
Alvaro Muñoz-Castro ◽  
Alexander I. Boldyrev
Keyword(s):  
Double Bond ◽  
Chemical Bonding ◽  
Field Analysis ◽  
Aromatic Rings ◽  
Metal Structures ◽  
Aromatic Molecules ◽  
Magnetic Field Analysis ◽  
Natural Density ◽  
Aromatic Species ◽  
Unique Chemical

A chemical bonding of several metallabenzenes and metallabenzynes was studied via an adaptive natural density partitioning (AdNDP) algorithm and the induced magnetic field analysis. A unique chemical bonding pattern was discovered where the M=C (M: Os, Re) double bond coexists with the delocalized 6c-2e π-bonding elements responsible for aromatic properties of the investigated complexes. In opposition to the previous description where 8 delocalized π-electrons were reported in metallabenzenes and metallabenzynes, we showed that only six delocalized π-electrons are present in those molecules. Thus, there is no deviation from Hückel’s aromaticity rule for metallabenzynes/metallabenzenes complexes. Based on the discovered bonding pattern, we propose two thermodynamically stable novel molecules that possess not only π-delocalization but also retain six σ-delocalized electrons, rendering them as doubly aromatic species. As a result, our investigation gives a new direction for the search for carbon-metal doubly aromatic molecules.

Chemically driven surface effects in polar intermetallic topological insulators A3Bi

2018 ◽  
Vol 20 (41) ◽  
pp. 26372-26385 ◽  
Author(s):  
I. P. Rusinov ◽  
P. Golub ◽  
I. Yu. Sklyadneva ◽  
A. Isaeva ◽  
T. V. Menshchikova ◽  
...  
Keyword(s):  
Alkali Metal ◽  
General Formula ◽  
Chemical Bonding ◽  
Electronic Spectra ◽  
Topological Insulators ◽  
Surface Effects ◽  
Bulk Properties ◽  
Polar Intermetallics ◽  
Bonding Characteristics ◽  
Bonding Patterns

Surface electronic spectra, surface and bulk properties as well as the underlying chemical bonding characteristics in topological insulators with complex bonding patterns are considered for the example of cubic, polar intermetallics KNa2Bi, K3Bi and Rb3Bi (with the general formula A3Bi, A – alkali metal).

Two-dimensional stoichiometric boron carbides with unexpected chemical bonding and promising electronic properties

2018 ◽  
Vol 6 (7) ◽  
pp. 1651-1658 ◽  
Author(s):  
Dong Fan ◽  
Shaohua Lu ◽  
Yundong Guo ◽  
Xiaojun Hu
Keyword(s):  
Transition Temperature ◽  
Electronic Properties ◽  
Young’S Modulus ◽  
Chemical Bonding ◽  
Superconducting Transition Temperature ◽  
Young's Modulus ◽  
Two Dimensional ◽  
Superconducting Transition ◽  
Pyramidal Geometry ◽  
Bonding Patterns

We identify two B–C bonding patterns: pyramidal-geometry tetra-coordinated and hexa-coordinated sp2carbon moiety; B4C3has an ultrahigh Young's modulus that can even outperform graphene; the B2C sheet is metallic with a relatively high superconducting transition temperature (Tc≈ 21.20 K).

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

2013 ◽  
Vol 15 (14) ◽  
pp. 5022 ◽  
Author(s):  
Timur R. Galeev ◽  
Benjamin D. Dunnington ◽  
J. R. Schmidt ◽  
Alexander I. Boldyrev
Keyword(s):  
Solid State ◽  
Periodic Systems ◽  
Natural Density ◽  
Adaptive Natural Density Partitioning
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