Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method

Spectroscopic (FT-IR, 1H, 13C NMR, UV), DOS and orbital overlap population analysis of copper complex of (E)-4-(2-(4-nitrophenyl) diazenyl)-N, N bis ((pyridin-2-yl) methyl) benzamine by density functional theory

“…The CAH vibrations of aromatic compounds generally occurs in the range from 2800 to 3100 cm À1 [35]. Weak absorptions in the range from 2900 to 3200 cm À1 range are the absorption bands for CAH vibrations as confirmed from the IR spectra of both the complex as well as receptor as shown in Fig.…”

Structural and ethylene oligomerization studies of chelating (imino)phenol Fe(ii), Co(ii) and Ni(ii) complexes: an experimental and theoretical approach

“…In general, π → π*, n → π*, n → σ*, d → d, and L ↔ M transitions are possible in metal–organic materials. 49–51 In this study, the absorption UV spectrum of the metal compounds was calculated by the TD–DFT method using the LanL2DZ basis set for metal ions and 6-311G (d,p) basis set for all other atoms. The computed wavelength of absorption ( λ ), the value of oscillator strength ( f ), excitation energy ( E ), transition assignments and the predominant transitions along with the experimental UV data are listed in Table 1 and Fig.…”

A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

“…According to the definition, if Q t is positive, the electrons transfer from gas molecule to the Ni-MoS 2 monolayer. Additionally, the density of states (DOS) was calculated to analyze the interaction mechanism between gas molecules and the Ni-MoS 2 monolayer [ 38 ].…”