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Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study

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Title Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study
 
Creator D, Shilpa
K, Sadasivam
M, Thirumoorthy
 
Subject ELF basins
LOL
strong covalent
weak covalent interactions
BDE
 
Description 1171-1177
The topological features such as electron localization function (ELF) and local orbital locator (LOL) helps in analyzing
the electron density based functions for identifying bonding interactions via local kinetic energies. The population
magnitudes of basin attractor functions located around the atoms of the chosen compounds indicates the nature of the
bonding interactions among the atoms with the aid of synaptic basins. The antioxidant activity of these natural biomolecules
can be prevailed because of strong and weak covalent interactions. These interactions also play a vital role in the analysis of
atomic shell structure, chemical bond classification and charge shift bond verifications.
 
Date 2023-11-17T06:06:30Z
2023-11-17T06:06:30Z
2023-11
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62904
https://doi.org/10.56042/ijc.v62i11.2900
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.62(11) [November 2023]