Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os₃(µ-H)₃(µ³-ɳ²-CC₇H₃(2-CH₃)NS)(CO)₈] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os₃H₃) reveals the absence of any critical points and bond paths connecting any pairs of O

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

   Municipal solid waste is one of the most important environmental problems in the world and is an important source of environmental pollution and contributes significantly to the pollution of the basic environmental elements of soil, water and air. The management of municipal waste in general is a process of monitoring, collection, treatment or recycling if possible or disposal of waste. This term is used for waste produced by some human activities. States provide this process to mitigate the negative effects of waste on the environment, health and appearance of the city. It is possible to find solutions to the problem of solid waste and make it an important source of income and contribute to securing employment oppor

Thermal pyrolysis kinetics of virgin high-density polyethylene (HDPE) was investigated. Thermal pyrolysis of HDPE was performed using a thermogravimetric analyzer in nitrogen atmosphere under non-isothermal conditions at different heating rates 4, 7, 10 °C/min. First-order decomposition reaction was assumed, and for the kinetic analysis Kissinger-Akahira-Sunose(KAS), Flynn-Wall-Ozawa(FWO) and Coats and Redfern(CR) method were used. The obtained values of  average activation energy by the KAS and FWO methods were equal to137.43 and 141.52 kJ/mol respectively, these values were considered in good agreement, where the  average activation energy value obtained by CR equation methods was slightly different which equal to 153.16 kJ/