Spectroscopic (FT-IR, FT-Raman, NBO) investigation and molecular docking study of a herbicide compound Bifenox
•FT-IR and FT-Raman techniques combined with DFT calculations have been utilized to obtain a complete vibrational analysis of the title compound.•NBO, MESP and Mulliken analysis were studied.•The calculated HOMO LUMO energies show that charge transfer occurs within the molecule.•Molecular docking ve...
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| Published in | Chemical Data Collections Vol. 27; p. 100393 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
01.06.2020
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| ISSN | 2405-8300 2405-8300 |
| DOI | 10.1016/j.cdc.2020.100393 |
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| Abstract | •FT-IR and FT-Raman techniques combined with DFT calculations have been utilized to obtain a complete vibrational analysis of the title compound.•NBO, MESP and Mulliken analysis were studied.•The calculated HOMO LUMO energies show that charge transfer occurs within the molecule.•Molecular docking verifies the herbicidal activity of the title compound.
The FT-IR and FT-Raman spectra of Bifenox, Methyl 5-(2, 4-Dichlorophenoxy)-2-Nitrobenzoate have been recorded in the range 4000-450 cm−1 and 4000-50 cm−1, respectively. The optimized molecular geometry calculated using density functional theory with B3LYP method was compared with available experimental data. The distributions of the vibrational bands are carried out with the help of Normal Coordinate Analysis (NCA) and are assigned with the help of potential energy distribution method. Stability of the molecule arising from hyperconjugative interactions and charge delocalization are analyzed using Natural Bond Orbital (NBO) analysis. Molecular Electrostatic Potential (MESP) and HOMO-LUMO analysis are also performed. Docking simulations are done to identify the herbicidal active site of the title compound. |
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| AbstractList | •FT-IR and FT-Raman techniques combined with DFT calculations have been utilized to obtain a complete vibrational analysis of the title compound.•NBO, MESP and Mulliken analysis were studied.•The calculated HOMO LUMO energies show that charge transfer occurs within the molecule.•Molecular docking verifies the herbicidal activity of the title compound.
The FT-IR and FT-Raman spectra of Bifenox, Methyl 5-(2, 4-Dichlorophenoxy)-2-Nitrobenzoate have been recorded in the range 4000-450 cm−1 and 4000-50 cm−1, respectively. The optimized molecular geometry calculated using density functional theory with B3LYP method was compared with available experimental data. The distributions of the vibrational bands are carried out with the help of Normal Coordinate Analysis (NCA) and are assigned with the help of potential energy distribution method. Stability of the molecule arising from hyperconjugative interactions and charge delocalization are analyzed using Natural Bond Orbital (NBO) analysis. Molecular Electrostatic Potential (MESP) and HOMO-LUMO analysis are also performed. Docking simulations are done to identify the herbicidal active site of the title compound. |
| ArticleNumber | 100393 |
| Author | Aruldhas, D. Magdaline, J. Daisy Anuf, A. Ronaldo Chithambarathanu, T. Karpagakalyaani, G. |
| Author_xml | – sequence: 1 givenname: G. surname: Karpagakalyaani fullname: Karpagakalyaani, G. organization: Research scholar (Reg.No.18111172132022) – sequence: 2 givenname: J. Daisy surname: Magdaline fullname: Magdaline, J. Daisy email: sugunajose@gmail.com organization: Department of Physics, Rani Anna Government College for Women, Tirunelveli 627 008, Tamil Nadu, India (Affiliated to Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli 627 012, Tamil Nadu, India) – sequence: 3 givenname: T. surname: Chithambarathanu fullname: Chithambarathanu, T. organization: Department of Physics, S.T. Hindu College, Nagercoil 629 002, Tamil Nadu, India – sequence: 4 givenname: D. surname: Aruldhas fullname: Aruldhas, D. organization: Department of Physics, Nesamony Memorial Christian College, Marthandam 629165, Tamil Nadu, India – sequence: 5 givenname: A. Ronaldo surname: Anuf fullname: Anuf, A. Ronaldo organization: Department of Biotechnology, Kamaraj College of Engineering and Technology, Virudhunagar, Tamil Nadu, India |
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| Title | Spectroscopic (FT-IR, FT-Raman, NBO) investigation and molecular docking study of a herbicide compound Bifenox |
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