2021
DOI: 10.53370/001c.24228
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Theoretical Study on the Nitration of O-Phenylenediamine by Density Functional Theory (Dft)

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Cited by 2 publications
(4 citation statements)
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“…17,18 The DFT method has been reliably used for the calculation of the structural parameters, electronic and vibrational spectra of organic compounds. [19][20][21] The calculated wavenumbers and intensities were used to simulate infrared spectra. Furthermore, at the same level of theory, the frontier molecular orbitals, namely the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), and molecular electrostatic potentials (MEP) for TFAP are generated.…”
Section: Methodsmentioning
confidence: 99%
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“…17,18 The DFT method has been reliably used for the calculation of the structural parameters, electronic and vibrational spectra of organic compounds. [19][20][21] The calculated wavenumbers and intensities were used to simulate infrared spectra. Furthermore, at the same level of theory, the frontier molecular orbitals, namely the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), and molecular electrostatic potentials (MEP) for TFAP are generated.…”
Section: Methodsmentioning
confidence: 99%
“…Polarizable and chemically reactive molecules have small HOMO-LUMO energy gap. [19][20][21] The HOMO-LUMO energy gap was calculated to be 5.06 eV for TFAP and 5.12 eV for AP. The ionization potentials, electron affinity, and electronegativity for TFAP/AP were determined to be 7.83/7.12 eV, 2.77/1.93 eV, and 5.30/4.53 eV, respectively.…”
Section: Electronic Propertiesmentioning
confidence: 99%
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