The impact of structural polydispersivity on the surface electrostatic potential of nanodiamond

Nanoscale ◽  
2014 ◽  
Vol 6 (2) ◽  
pp. 1188-1194 ◽  
Author(s):  
Amanda S. Barnard ◽  
Eiji Ōsawa
Keyword(s):  
Electrostatic Potential ◽  
The Impact ◽  
Surface Electrostatic Potential

Measurement System of Surface Electrostatic Potential on Insulation Board in Vacuum and its Application

2012 ◽  
Vol 132 (1) ◽  
pp. 95-100
Author(s):  
Hiroshi Morita ◽  
Ayumu Hatanaka ◽  
Toshiyuki Yokosuka ◽  
Yoshitaka Seki ◽  
Yoshiaki Tsumuraya ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Measurement System ◽  
Surface Electrostatic Potential

scholarly journals Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4′-Bipyridine Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4409
Author(s):  
Carlo Gatti ◽  
Alessandro Dessì ◽  
Roberto Dallocchio ◽  
Victor Mamane ◽  
Sergio Cossu ◽  
...  
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Source Function ◽  
Noncovalent Interactions ◽  
Conformational Search ◽  
Atomic Group ◽  
Group Contributions ◽  
Conformational Freedom ◽  
Molecular Patterns ◽  
The Impact

Positive electrostatic potential (V) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus be monitored in terms of the shape and values of the resulting V. Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader–Gatti source function (SF) for the electron density to V. In this article, this general methodology is applied to a series of 4,4′-bipyridine derivatives containing atoms from Groups VI (S, Se) and VII (Cl, Br), and the pentafluorophenyl group acting as a π-hole. As these molecules are characterized by a certain degree of conformational freedom due to the possibility of rotation around the two C–Ch bonds, from two to four conformational motifs could be identified for each structure through conformational search. On this basis, the impact of chemical and conformational features on σ- and π-hole regions could be systematically evaluated by computing the V values on electron density isosurfaces (VS) and by comparing and dissecting in atomic/atomic group contributions the VS maxima (VS,max) values calculated for different molecular patterns. The results of this study confirm that both chemical and conformational features may seriously impact σ- and π-hole regions and provide a clear analysis and a rationale of why and how this influence is realized. Hence, the proposed methodology might offer precious clues for designing changes in the σ- and π-hole regions, aimed at affecting their potential involvement in noncovalent interactions in a desired way.

Methyl-2-methyl-2-(4-methyl-phenyl)sulfonamido propanoate: structural study, supramolecular architecture and analysis of molecular surface electrostatic potential

2016 ◽  
Vol 231 (9) ◽  
Author(s):  
Paramita Chatterjee ◽  
Tanusri Dey ◽  
Uday Das ◽  
Vommina V. Sureshbabu ◽  
Alok K. Mukherjee
Keyword(s):  
Structural Study ◽  
Electrostatic Potential ◽  
Molecular Surface ◽  
Supramolecular Architecture ◽  
Surface Electrostatic Potential ◽  
Methyl Phenyl

AbstractAn arylsulfonamide compound, methyl-2-methyl-2-(4-methylphenyl)sulfonamido propanoate, (

scholarly journals Hexathioalkyl sumanenes: an electron-donating buckybowl as a building block for supramolecular materials

2017 ◽  
Vol 8 (12) ◽  
pp. 8405-8410 ◽  
Author(s):  
Yoshiaki Shoji ◽  
Takashi Kajitani ◽  
Fumitaka Ishiwari ◽  
Qiang Ding ◽  
Hiroyasu Sato ◽  
...  
Keyword(s):  
Electrostatic Potential ◽  
Building Block ◽  
Supramolecular Materials ◽  
Assembly Behavior ◽  
Surface Electrostatic Potential

The synthesis and assembly behavior of hexathioalkyl sumanenes, having a different feature of surface electrostatic potential from non-substituted sumanene, are described.

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