A Comprehensive Study of N-Butyl-1H-Benzimidazole.

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1-C2) is distributed into antibonding σ* (C1-C6), σ* (C1-N26), and σ* (C6-H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra.

A study of silicon and germanium-based molecules in terms of solar cell devices performance.

Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that are thought to be suitable for these energy sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) and 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) compounds that are thought to have excellent photovoltaic properties, electronic and charge transport properties were investigated experimentally and theoretically. The total energies, absorption spectra, Fermi energy (Efl) and work function (φ), maximum open circuit voltage (VOC), reorganization energies (λe and λh), frontier molecular orbital (HOMO and LUMO), the ionization potentials (IPs) and electron affinities (EAs), effective transfer integrals (Ve and Vh), charge transfer rates (We and Wh), molecular electrostatic potential (MEP) surface analysis and Natural Bond Orbital (NBO) analysis were determined and the suitability of the results for photovoltaic solar cell devices was interpreted in detail. The absorbance spectra of the HPS and HPG were experimentally examined and compared to the theoretical results. It can be concluded that HPS and HPG would contribute to the application areas of more effective solar cells with determined properties.

The molecular interaction of human anti-apoptotic proteins and in silico ADMET, drug-likeness and toxicity computation of N-cyclohexylmethacrylamide.

Cancer is an uncontrolled growth of normal cells and apoptosis has an important role in cancer progression and cancer treatment. Antiapoptotic proteins are overexpressed in several tumors including breast, brain, lung cancer cells. The protein-ligand interaction has a critical role in drug designing. The present study aims to evaluate the interaction of synthesized N-cyclohexylmethacrylamide (NCMA) with proteins using in silico molecular docking and toxicity analyses. The NCMA monomer was synthesized and characterized by our team, previously. Kinetics stability, binding affinities and toxic potential of protein-NCMA complex were examined with the aid of molecular simulation. The toxicity results of this study indicate that NCMA is a sample with low toxic potential. According to the docking results, NCMA may be a drug active substance with chemical modifications and toxicity results support this situation. The drug-likeness and ADMET parameters were screened properties of NCMA.