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This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (emolar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis - NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of BsubPc-Cl for the organic electronic applications. [ABSTRACT FROM AUTHOR]

This work aims to give computational studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes of gabapentin (Gpn), formulized as [M(Gpn)(H2O)3(Cl)].nH2O complexes (where n = 2-6), using DFT method. They were previously synthesized and characterized. DFT calculations are in good agreement with practical studies. Bond lengths of metal complexes reduced or increased rather than that of ligand due to complexation. Bond angles of complexes predict the octahedral environment around the central metal ions predicting sp3d2 or d2sp3hybridization. The calculated energy parameters are negative indicating stability of metal complexes. The small energy band gap of compounds predicts the higher biological activity and high tendency of electron transfer. The comparable frequencies of theoretical and experimental IR may be attributed to different phases of measurement. The induced fit docking SP G-score of the molecular interactions of drug (Gpn) and its metal(II) complexes show that all investigated compounds have a good interaction towards sertonine receptor 5-HT2C and D2 dopamine receptor proteins. Co(II)-Gpn interacts with active site residues of sertonine receptor 5-HT2C with an excellent dock score of -7.370 kcal/mol and RMSD = 1.581 Å. On the other hand, Ni(II)-Gpn has the best dock score of -6.638 kcal/mol and RMSD = 1.995 Å with D2 dopamine receptor. [ABSTRACT FROM AUTHOR]