Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO–LUMO, NBO analysis of organic 2,4,5-trichloroaniline

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

“…The TD-DFT calculations on electronic absorption spectra in water solvent were performed. The absorption wavelength is calculated at 297.62 nm is in good agreement with the experimental absorption wavelength at 294.00 nm in the UV-Visible spectrum [53][54][55].…”

Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3′-diaminobenzidine with DFT quantum chemical calculations

“…The amino rocking band was observed at 1087 cm À1 (FT-IR) and 1072 cm À1 (FT-Raman) which calculated at 1098 cm À1 . The wagging bands of NH 2 are between 850 and 500 cm À1 [18]. The NH 2 wagging mode for 3,3-DAB was observed in FT-IR spectrum at 718 cm À1 and it shows better agreement with the calculated values (718 and 716 cm À1 ).…”

HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FTRaman and UV-Visible Spectroscopies)

“…To understand the nature of electronic, transitions, positions of experimental and calculated absorption peaks( max ) and Vertical excitation energies (E) [47][48][49] of the sitagliptin molecule were calculated and the results are tabulated in the Table 4. From the TD-DFT calculations, the absorption bands were appeared at 246,237 and 227nm for various S1, S2 and S3 states respectively.…”