Spectroscopic investigations and computational study of 4-(3-bromopropyl)-4-azatricyclo [5.2.2.02,6]undecane-3,5,8-trione

Spectral investigations, DFT computations and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(2-methylphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

“…which is 10 times that of standard NLO material urea (0.13 Â 10 À30 e.s.u.) [73], which is in good agreement with reported values of hyperpolarizability of similar derivatives [30,74]. The second hyperpolarizability is calculated using the using the following formula.…”

Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid

“…The band at 638 cm -1 in IR and 635 cm -1 in SDD is assigned as this mode. Varghese et al [35] reported this mode at 637 cm -1 (IR), 639 cm -1 (Raman) and 632 cm -1 (SDD). Varghese et al [35] reported the in-plane and out of plane bending of CBr at 207 cm -1 and 120 cm -1 respectively, where we assigned these modes at 227 cm -1 (Raman), 254 cm -1 (SDD) and 158 cm -1 (SDD) respectively.…”

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

“…Most of the simulated peaks are found to be in close agreement with the experimental peaks. Bromine compounds (Table 6) [45] shows strong vibrations in the region of 720–550 cm −1 , due to the CBr stretch and bands at 670, 610 cm −1 (IR) and 664, 611 cm −1 (DFT) are assigned to this modes for DBB. For DCB, CCl stretches are noticed at 710, 690 cm −1 (IR) and at 719, 688 cm −1 (DFT) [46].…”