”Developing paradigms of chemical bonding: adaptive natural density partitioning

2008 ◽  
Vol 10 (34) ◽  
pp. 5207 ◽  
Author(s):  
Dmitry Yu. Zubarev ◽  
Alexander I. Boldyrev
Keyword(s):  
Chemical Bonding ◽  
Natural Density ◽  
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.

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

Deciphering aromaticity in porphyrinoids via adaptive natural density partitioning

2014 ◽  
Vol 12 (32) ◽  
pp. 6145-6150 ◽  
Author(s):  
Alexander S. Ivanov ◽  
Alexander I. Boldyrev
Keyword(s):  
Natural Density ◽  
Adaptive Natural Density Partitioning

Aromaticity in porphyrins is described by the adaptive natural density partitioning analysis.

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.

Radiation-induced surface decomposition

1983 ◽  
Vol 41 ◽  
pp. 368-369
Author(s):  
M. L. Knotek
Keyword(s):  
Ionizing Radiation ◽  
Atomic Structure ◽  
Chemical Bonding ◽  
Neutral Species ◽  
Radiation Induced ◽  
Physical And Chemical ◽  
Surface Decomposition ◽  
The Relationship ◽  
Electron And Photon ◽  
Surface Bond

Modern surface analysis is based largely upon the use of ionizing radiation to probe the electronic and atomic structure of the surfaces physical and chemical makeup. In many of these studies the ionizing radiation used as the primary probe is found to induce changes in the structure and makeup of the surface, especially when electrons are employed. A number of techniques employ the phenomenon of radiation induced desorption as a means of probing the nature of the surface bond. These include Electron- and Photon-Stimulated Desorption (ESD and PSD) which measure desorbed ionic and neutral species as they leave the surface after the surface has been excited by some incident ionizing particle. There has recently been a great deal of activity in determining the relationship between the nature of chemical bonding and its susceptibility to radiation damage.

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