Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study
NOPR - NISCAIR Online Periodicals Repository
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Title |
Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study
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Creator |
D, Shilpa
K, Sadasivam M, Thirumoorthy |
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Subject |
ELF basins
LOL strong covalent weak covalent interactions BDE |
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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. |
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Date |
2023-11-17T06:06:30Z
2023-11-17T06:06:30Z 2023-11 |
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Type |
Article
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Identifier |
2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62904 https://doi.org/10.56042/ijc.v62i11.2900 |
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Language |
en
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Publisher |
NIScPR-CSIR,India
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Source |
IJC Vol.62(11) [November 2023]
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