Vibrational spectra, normal modes, ab initio and DFT calculations for 6-Chloro- and 7-Chloro-4-bromomethylcoumarins

FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

“…For 4-bromomethyl-6-methoxy-2H-chromen-2-one these bond angles have been identified as 112.1, 116.7 and 121.6°, respectively by Gowda et al [27]. By Sortur et al [28] [29]. Also, in this study dihedral angles have been calculated with B3LYP and M06-2X methods with 6-311++G(d,p).…”

“…By Sortur et al [28], C16ABr19 bond length has been calculated as 1.963 and 1.994 Å by using RHF and RB3LYP with 6-31G * basis set, respectively, and has been reported at 1.962 Å as experimentally. Similarly, the C16ABr19 bond have been calculated at 1.991(RB3LYP)/1.961(RHF) Å with 6-31G * for monomeric 6-chloro-and 7-chloro-4-bromomethylcoumarins by Tonannavar et al [29]. In ring 1 and ring 2 (chromene group) C2AO14, C1AO14 and C1@O15 bond lengths have been calculated at 1.366(B3LYP)/1.362(M06-2X) Å, 1.389(B3LYP)/1.373(M06-2X) Å and 1.204(B3LYP)/1.196(M06-2X) Å, respectively.…”

“…These parameters have been evaluated and tabulated in Table 2. For coumarin and its derivatives, the HOMO-LUMO values and other related energies have been found for different similar compounds before [29,40,52].…”

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

“…C-Cl stretching vibrations are expected in the range 765–505 cm −1 [44] and authorizes that the CH bond has the sign of polarity opposite to that of the carbon‐halogen bonds. In DPDS, strong IR spectral band is observed at 731 cm −1 and the medium Raman bands observed at 730 and 593 cm −1 which is well correlated with scaled wavenumbers at 757, 725 and 592 cm −1 with 69% PED contribution.…”

Efficient Synthesis of Novel Tricyclic Benzoxazine Derivative via Ring Opening of Epoxide Along the Mp and DFT Studies of Structural, Spectroscopic (Ir, Raman, Uv-Vis), Thermodynamic, Orbitals and Nlo Properties of Desired Tricyclic Benzoxazine Derivative

“…The ring vibrations are much effected by the substitutions on the ring. The vibrations in the region of 1650 -1300 cm -1 are reported as the ring vibrations [43,44]. For S11, the C -C stretching ring vibrations are calculated at 1628, 1586, 1548, 1533, 1276 and 1253 cm -1 .…”