Quantum Chemical and Corrosion Inhibition Studies of (4-Chlorophenyl)-N-(4-Methylphenyl) Nitrone

The compound (4-chlorophenyl)-N-(4-methylphenyl) nitrone (4CPNMPN) has been selected as one of the new nitrone derivative for our study. The molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital (NBO) theory. The present work also focuses on the inhibition efficiency of the compound. It is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion inhibitors. The NBO analysis and the values of electric dipole moment (μ) of the investigated molecule were computed using DFT calculations. The molecule orbital contributions were studied by using the total (TDOS) density of states. The strong evidences that the compound can be used as an efficient nonlinear optical (NLO) of 4CPNMPN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.     

A Clean Clay Catalysed Synthesis of á,N-Diarylnitrones

Abstract: The first clean and the facile clay catalysed synthesis of á,N-diarylnitrones in good yield is reported.     

Peri Interactions in Naphthalene Diketones: A Preference for (Z,Z) Conformations

The crystal structures of 1,8-dibenzoylnaphthalene (9), 1,4,5,8-tetrabenzoylnaphthalene (10), and 1,8-diacetylnaphthalene (11) have been determined by X-ray diffraction. Diketone 9 crystallizes in triclinic space group P ^—1 with a = 7.924(2), b = 14.068(3), c = 7.876(1) Å, = 99.47(2), = 90.58(1), = 91.43(2)°. Tetraketone 10 crystallizes in monoclinic space group P2₁/c a = 7.374(4), b = 11.960(5), c = 15.524(5) Å, = 93.15(5)°. Diketone 11 crystallizes in orthorhombic space group Pbca a = 6.986(3), b = 15.946(4), c = 8.257(1) Å. Each of these naphthalene ketones adopt a (Z,Z) conformation, with torsion angles O—C—C¹—C^8a/O—C—C⁸—C^8a of 49.8°/44.5° (9), 52.1°/46.6° (10), and 44.8°/42.4° (11). The structures 9–11 are overcrowded with the distances between two neighboring carbonyl carbon atoms being significantly shorter than the sum of the van der Waals radii of two carbon atoms (342 pm): 293.4 pm (9), 281.6 pm (10), and 293.0 pm (11).     

Quantum Chemical Vibrational Study,FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone

The Fourier Transform Infrared (FTIR) and Fourier transform Raman (FT-Raman) spectra of 1,3-Diphenyl Propenone were recorded in the regions 4 000～400 and 4 000～100 cm-1, respectively, in the solid phase. Molecular electronic energy, geometrical structure, harmonic vibrational spectra was computed at the DFT/ 6-31G(d,p) and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p) levels of theory. The vibrational studies were interpreted in terms of potential energy distribution (PED). The results were compared with experimental values with the help of scaling procedures. Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated. Besides, thermodynamic properties were performed.