Theoretical Study on the Nitration of O-Phenylenediamine by Density Functional Theory (Dft)

Investigation of the Molecular Structures, Electronic Properties and Vibrational Spectrum of Trifluoroacetophenone Using Density Functional Theory

“…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.…”

“…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.…”

“…The calculated vibrational wavenumbers are scaled by a factor 0.9668. 19 The assignments of vibrational modes are proposed on the basis of potential energy distribution (PED) using VEDA4 program 28 and the PED with a contribution of at least 10% are presented in the last column of Table 2. The vibrational wavenumbers calculated in the range of 3109-3065 cm -1 and observed at 3067 cm -1 are attributed to the C-H (symmetric and asymmetric vibrations) of the phenyl ring.…”

“…Experimental values taken from reference 29 b Scaled IR vibrational wavenumbers, cm -1 (scaled with 0.9668) 19. c Calculated infrared intensities in km mol -1 .…”