Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole

A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine

“…These assignments well matched with experimental FT-Raman bands at 2987 and 2932 cm -1 are also in good correlation with literature values [43][44].…”

Predicting the degradation potential of Acid blue 113 by different oxidants using quantum chemical analysis

“…The interactions between filled and antibonding orbitals represent the deviation from Lewis structure, which can be regarded as a measure of delocalization [46]. These calculations are helpful to analyze the direction of charge transfers and intermolecular bond paths [47]. The stabilization energy (E (2) ) associated with delocalization is estimated as:…”

“…ε i , and ε j are the diagonal elements (orbital energies) and F(i, j) is the off-diagonal NBO fock matrix element [46]. With the help of these calculations, it would be possible to predict the charge transfer direction and intermolecular bond paths [47].…”

Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory

“…Chen et al [2], Khizar-ul-Haq et al [3], Xu and Khan [4] and Kim et al [5] reported that the energy separation values among the HOMO and LUMO of the TBADN were found to be 3.1, 2.9, 3.0 and 2.9 eV, respectively. Likewise, on that point are many works on molecular structure, spectroscopy (UV-Visible, FT-IR, FT-Raman), and time-dependent density functional theory (TD-DFT) investigations of several materials in the literature [6][7][8][9]. Anitha et al [6] investigated the spectroscopic properties of the 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using DFT.…”

“…Issaoui et al [8] investigated molecular structure, vibrational spectra, HOMO-LUMO, UV properties of the 3-thiophenecarboxylic acid monomer and dimer using Hartree-Fock and DFT methods. Shukla et al [9] studied on spectroscopic and quantum chemical properties of 1-acetylindole. In a recent work some spectral and sensing parameters of the title molecule were calculated by one of us [10].…”