Antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. On account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. All geometry structures were optimized by M...

In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p)level of theory in gas solution phases. The obtained interaction energy values with standard method werecorrected by basis set superposition error (BSSE) during the geometry optimization for all molecules atthe same level of theory. Also, the bonding interaction between th...

The monitoring and controlling of environmental pollutions are very important in biological and industrial processes, and a great interest is growing with the development of suitable gas–sensitive materials and hazardous chemical removal devices. In this work, the highly parameterized, empirical exchange–correlation functional M06–2X were employed to investigate the electronic sensitivity of pe...

Abstract In this paper we investigated the calculation of anodic limit two anions ionic liquids, largely used as electrolyte lithium batteries. Starting from a model based on calculations performed single ions at MP2 level theory, showed that matching between and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because destabilization neutral species w...

Abstract Thermolysis of thiirane oxide leads to production highly reactive sulfur monoxide. The liberated SO can in turn be trapped with a diene scavenger forming dihydrothiophene oxide. Since the intermediate diatomic possesses triplet ground state, transfer proceed on two spin‐state surfaces. Here, we study competition between singlet concerted and stepwise diradical mechanisms utilizing M06‐...

Hydrogen atom transfer is one important reaction in biological system, industry, and atmosphere. The preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it necessary to investigate how current computational methods model As starting point, we utilized density functional theory-based calculations identify effect of dispersion long-range corrections O—H ...

We have investigated the performance of eight popular density functionals, four of which are "standard" functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of which have been constructed to account for dispersion (B97D, wB97XD, M06, and M06L), in reproducing 18 molecular structures derived from single-crystal X-ray diffraction experiments on ruthenium-based olefin metathe...

Theoretical prediction of electronic spectra of uranium-containing complexes remains quite a challenge for quantum chemistry since it requires an accurate treatment of both correlation and relativistic effects at the same time. While reliable electronic excitation energies can be obtained from correlated wave function approaches that take relativistic effects into account, they are, however, li...

Four air-bubbled polyurethane (PU) foams with different polyol:PMDI wt.% are produced, respectively. The chemical reaction mechanisms of and bubble formation proposed by performing standard Gibbs free energy calculations using the DFT M06-2X/6-31+G(d,p) method. local minima, transition states, intermediates in detected. It is concluded that both reactions exothermic. Then, raw images produced P...

Multifunctional microorganisms can significantly affect root and shoot development of upland rice seedling that could provide an increase in the crop grain yield. The objective this study was to determine effect single combined microorganism on seedlings. experiment arranged a completely randomized design with treatments consisting seeds treated multifunctional (M01 (Serratia marcescens), M02 (...