Linear-nonlinear optical and quantum chemical studies on Quinolinium 3,5-dinitrobenzoate: A novel third order non-linear optical material for optoelectronic applications.

An organic non-linear optical (NLO) crystal of Quinolinium 3,5-dinitrobenzoate (DNBAQ) was synthesized and good quality single crystals of DNBAQ were grown by conventional slow evaporation solution growth technique. Single crystal XRD was utilized to confirm the formation of the charge transfer complex. The crystalline property and the presence of required functional groups was verified employing Powder XRD and FTIR spectral analysis.

Butterfly Methanes: Designing a Novel Class of anti-van't Hoff Carbons.

Among different possible non-classical structures, the stabilization of half-planar tetracoordinate carbon conformation is believed to be the most difficult one. Herein, we designed three types of half-planar tetracoordinate carbon compounds computationally by employing hybrid stabilization effects of substituents. The axial hydrogens of unstable half-planar methane are substituted with π-acceptor and σ-donor substituents such as -BH , -Li and the equatorial substituents selected are a combination of electropositive atoms (σ-donors)/electronegative atoms (σ-acceptors and π-donors).

Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors.

Chronic myeloid leukemia (CML), a hematological malignancy arises due to the spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine kinase (BCR-ABL). Pharmacological activity of Gallic acid and 1,3,4-Oxadiazole as potential inhibitors of ABL kinase has already been reported. Objective of this study is to evaluate the ABL kinase inhibitory activity of derivatives of Gallic acid fused with 1,3,4-Oxadiazole moieties.