Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations

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

“…The C-H in-plane and out-of-plane bending were calculated in the region 1509-1142 cm À1 and in the range of 897-769 cm À1 , respectively. In general, the calculated aromatic C-H vibrations (stretching, in-plane and out-of-plane bending) are in good agreement with experimentally accepted values given in the literature [22,[24][25][26].…”

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

“…Also the other possibility is the calculations have been made for free molecules in vacuum, while experiments were performed for solid sample. This discrepancy partly fixed with the scaling factor [34,35]. The experimental and theoretical (with the scaling factor) infrared and Raman spectra are given in Figs.…”

“…The scaling factors are used as 0.958 for greater and 0.983 smaller than 1700 cm À1 , respectively. [34,35]. The SQM method and PQS program [36,37] were utilized for computations of the TED of fundamental vibrational modes and characterized.…”

Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

“…It also explains the possible transition involved long-range charge transfer that take place from one phenyl ring to the other within the molecule. The transition from the ground state to the first excited state is mainly described by the excitation of an electron from the HOMO to LUMO [56]. The p nature LUMO is fully delocalized throughout the molecule.…”