Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate

Abstract

The FT-IR and Raman spectra of Martius Yellow sodium salt Monohydrate (MYM) [2, 4-dinitro-1-naphthol sodium salt] in solid-phase have been measured. The geometry, intramolecular hydrogen bonding and harmonic vibrational wavenumbers of MYM have been investigated with the help of B3LYP density functional theory (DFT) methods. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The existence of intramolecular C-H· · ·O improper, blue-shifted hydrogen bonding was investigated by means of the NBO analysis. The infrared and Raman spectra were predicted theoretically from the calculated intensities. The observed and the calculated spectra were found to be in good agreement.

Structure investigation, spectral characterization, electronic properties, and antimicrobial and molecular docking studies of 3′‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazole‐4‐carbonyl)‐1′‐methyl‐4′‐phenyl‐2H‐spiro[acenaphthylene‐1,2′‐pyrrolidine]‐2‐one

“…NLO is foremost of the current investigation, and we are indebted to its significance in affording the significant idea in frequency shifting and optics (modulation, switching, logic, and memory) for the newest technologies in the field, which includes broadcastings and signal processing. [23] The Taylor expansion could be used to compute the mean dipole moment μ tot of a secluded molecule in an electric field E i (ω) as…”

Crystal Structure, Spectral, Electronic, NLO Studies, and Bioactivity of 3′-(1-Benzyl-5-Methyl-1H-1,2,3-Triazole-4-Carbonyl)-4′-(4-Bromophenyl)-1′-Methyl-2H-Spiro [Acenaphthylene-1,2′-Pyrrolidine]-2-One

“…The nucleophilic reaction, electrophilic attack, and direction of the electric field of the molecule are described by molecular electrostatic potential (MEP) surface [52]. The subsequent equation is utilized to determine the molecular electrostatic potential V(r) [53]:…”

FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine

“…The interaction between filled and anti-bonding (or Rydberg) orbital represent the deviation of the molecule from the Lewis structure and can be used as the measure of delocalization. This non-covalent bonding anti-bonding charge transfer interactions can be quantitatively described in terms of the second-order perturbation interaction energy (E (2) ) [11][12][13][14][15]. This energy represents the estimate of the off-diagonal NBO Fock matrix elements.…”