Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques.

Context: The present work encompasses the theoretical investigation of 14 benzimidazole-based (seven vinyl fused monomeric benzimidazole (VFMBI) and seven vinyl fused oligomeric benzimidazole (VFOBI)) derivatives using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) techniques. The effects of electron donor and acceptor groups on the electronic structure such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies, HOMO-LUMO energy gap, ionization potentials (IPs), electron affinities (EAs), internal reorganization energies of holes and electrons (λ), and excited state properties have been explored in the present work. In addition, natural bond orbital (NBO) analysis of these compounds has been investigated to reveal the typical stabilization interactions in these molecules.

Structural, optical and antibacterial investigation of La, Cu dual doped ZnO nanoparticles prepared by co-precipitation method.

La, Cu dual doped ZnO with Cu = 0%-4% were prepared by co-precipitation route. The XRD pattern optimized the Cu content as 2% which restrict the secondary phase formation. The new phase at 38.

Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 9-methoxy-2H-furo[3,2-g]chromen-2-one (9M2HFC) were presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p) basis set, were compared with experimental FT-IR and FT-Raman spectral data. The FT-IR spectrum (4000-400 cm(-1)) and FT-Raman spectrum (4000-100 cm(-1)) in solid phase were recorded for 9M2HFC.