Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C–H…N C–H…π interactions. According frontier molecular orbitals, ...

Neutrophil leukocytes protect against a varied and complex array of microbes by providing microbicidal action that is simple, potent, and focused. Neutrophils provide such action via redox reactions that change the frontier orbitals of oxygen (O2) facilitating combustion. The spin conservation rules define the symmetry barrier that prevents direct reaction of diradical O2 with nonradical molecu...

A series of Al(III) complexes of a salophen (N,N'-bis(salicylidene)-o-phenylenediamine) derivative with an ester substituent at the C5 position of the salicylidene rings have been prepared and their luminescence properties investigated. All exhibit a bright blue emission (lambda(em) = 478 nm) that is observed neither for other metal ions nor with the non-functionalized ligand. Moreover, the est...

8 ABSTRACT: The thermodynamic and structural factors that influence the redox properties of 9 an extensive set of tungsten−alkylidyne complexes W(CR)L4X are analyzed by combining 10 synthesis, electrochemistry, and computational modeling based on free energy calculations of 11 oxidation potentials at the density functional theory level. The observed linear correlations 12 among oxidation potent...

Charge transport characteristics of short double-strand DNA including mismatches are studied within a methodology combining molecular-dynamics MD simulations and electronic-structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic position o...

Tioxolone possess antipsoriatic and antibacterial properties. Therefore, it has been used in treating various skin and scalp disorders for many years. Spectroscopic analysis of tioxolone was presented by using density functional theory (DFT) calculations and experiments (FT-IR, FT-Raman and UVeVis). Molecular geometry and vibrational wavenumbers of tioxolone were investigated by using B3LYP met...

Conjugated polymers containing boron and gallium diiminate complexes were prepared with various electron-donating comonomers via preand post-complexation methods, respectively. From a comparison of emission quantum yields between solution and film states, it was seen that all polymers containing group 13 elements possessed an aggregation-induced emission property. Additionally, the frontier orb...

The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotr...