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Research Article
kamal ziadi
Batna1 university, Department of Chemistry
Corresponding Author
ORCiD: https://orcid.org/0000-0001-5254-5879
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In our contribution, we have carried out a theoretical study of the transition characteristics of one-photon absorption (OPA) spectra of the folded conformation and the extended conformation of fluralaner. The electronic transitions in OPA are visualized with charge difference density (CDD) and transition density matrix (TDM) to explain the charge transfer via hole-electron distribution. We also analyze the transition dipole electric/ magnetic moment by using the isosurface (real space) and TDM diagram in order to determine the portions of molecules which have the most contribution in ECD spectra.
Keywords
Electronic Transition, ECD, transition density matrix, charge transfer, Fluralaner
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A new preprint design is coming!
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This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Research Article
kamal ziadi
Batna1 university, Department of Chemistry
Corresponding Author
ORCiD: https://orcid.org/0000-0001-5254-5879
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 11 Mar, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Computational Chemistry
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In our contribution, we have carried out a theoretical study of the transition characteristics of one-photon absorption (OPA) spectra of the folded conformation and the extended conformation of fluralaner. The electronic transitions in OPA are visualized with charge difference density (CDD) and transition density matrix (TDM) to explain the charge transfer via hole-electron distribution. We also analyze the transition dipole electric/ magnetic moment by using the isosurface (real space) and TDM diagram in order to determine the portions of molecules which have the most contribution in ECD spectra.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
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