Novel Benzimidazole Bejeweled Pyrazole: Synthesis, Characterization and Density Functional Theory Analysis

A novel benzimidazole festooned pyrazolyl acrylonitrile 6 has been synthesized with a good yield via Knoevenagel condensation method and the structure has been elucidated based on analytical and spectroscopic methods. DFT-B3LYP calculation with 6-311 G(d,p) basis set has been performed for optimization of the structure and to determine their structural - energy parameters. The HOMO –LUMO analysis and polarizability cum hyper polarizability values ensure compound 6 is likely to be NLO material that could also find use in solar cells. Besides, the electronic properties and the structural cores imply that the molecule could also serve as bioagent.

Experimental and DFT computational studies of L-alanine cadmium chloride crystals

In this work, we report the combined experimental and theoretical study on molecular structure and vibrational spectra of nonlinear optical crystal L-alanine cadmium chloride (LACC). The single X-ray diffraction studies have revealed that the compound crystallizes in monoclinic system C2 space group with cell parameters [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. FTIR and Raman spectra of the nonlinear optical materials LACC have been recorded and analyzed. The optimized geometric bond length and bond angles are obtained with the help of density functional theory (DFT) (B3LYP) calculation. The optimized geometric bond lengths and bond angles obtained by using DFT show good agreement with the experimental data. Using the natural bond orbital analysis the electronic effect and hydrogen bonding were confirmed. The HOMO–LUMO energy gap and the first order hyperpolarizability were calculated and it supports the nonlinear optical activity of LACC crystal.