The pyrazole compounds 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl) benzonitriles (4–6) have been synthesized and characterized by elemental, IR, 1HNMR spectral methods. In addition, the synthesized compounds were subjected to density functional theory for further understanding of the molecular architecture and optoelectronic properties. The optimized geometric parameters were in support of the corresponding experimental values. The FT-IR spectra of 4–6 have been investigated extensively using DFT employing B3LYP/6-31G (d,p) level theory. The molecular electrostatic potential analysis has been utilized to identify reactive sites of title compounds. Natural bonding orbital analysis proved the inter- and intra-molecular delocalization and acceptor–donor interactions based on the second-order perturbation interactions. The calculated band gap energies revealed that charge transfer occurs within the molecule. The polarizability and hyperpolarizability were calculated which show that compounds posses nonlinear optical nature.
Ultrasonic velocities and densities of the binary liquid mixtures of dimethy1 sulphoxide (DMSO) with phenol,o-cresol,m-cresol,p-cresol andp-chlorophenol at 318.15 K, over the entire composition range were measured. The theoretical values of ultrasonic velocity were evaluated using the Nomoto’s Relation (NR), Ideal Mixture Relation (IMR), Free Length Theory (FT) and Collision Factor Theory (FLT). The validity of these relations and theories was tested by comparing the computed sound velocities with experimental values. Further, the molecular interaction parameter (α) was computed by using the experimental and the theoretical ultrasonic velocity values. The variation of this parameter with composition of the mixtures has been discussed in terms of molecular interaction in these mixtures.
A chalcone was prepared by the reaction of 4-methylbenzaldehyde with 4-methylacetophenone in dilute methanolic sodium hydroxide solution under ultrasonic irradiationin the water bath of an ultrasonic cleaner at room temperature. Treatment of this chalcone with thiosemicarbazide / semicarbazide hydrochloride / benzhydrazide / benzenesulphonyl hydrazide / phenylhydrazine hydrochloride afforded the corresponding 2-pyrazoline in good yields. All the new compounds have been characterized by IR, 1 H-NMR, 13 CNMR spectral data. All the target compounds were evaluated for their in-vivo anti -diabetic activity in rates in comparison with as reference drug.
Ultrasonic velocity, viscosity and density of alcohol [s] in n-hexane have been measured at various temperatures in the range of 303.15 -318.15K. From the experimental data, the acoustical parameters such as molar volume, adiabatic compressibility, intermolecular free length and their excess values have been computed and presented as functions of compositions. The deviations from ideality of the acoustical parameters are explained on the basis of molecular interactions between the components of the mixtures. The variations of these parameters with composition of the mixture suggest the strength of interactions in these mixtures.
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