Waste Management of Ege University during the COVID-19 period

Ege University manages packaging wastes, hazardous wastes, electronic wastes and organic wastes within the scope of integrated waste management and has been awarded the Ministry of Environment and Urbanization Zero Waste Certificate. For packaging waste, recycled and non-recyclable wastes are collected separately. Recycled wastes are collected in blue boxes and gray boxes are used for non-recyclable wastes. Along with the pandemic period, with the directive of the Ministry of Environment and Urbanization, extra gray boxes were added and used to collect waste materials such as masks, gloves, etc. The first COVID case in Turkey started in March 2020 and these studies came into effect in April. In this context, all staff and students are informed and the health of the community and the environment is protected.Keyword: waste management, mask and glove waste management, COVID-1

Computational determination of ring opening polymerization reaction mechanism of alpha-angelica lactone

WOS: 000447572000001In the present study, we investigated the ring opening polymerization of alpha-angelica lactone (AL) catalyzed by the tin (II) 2-ethylhexanoate, Sn(Oct)(2) through the coordination insertion mechanism by employing the semi empirical PM6, PM6-D3H4, PM7, and the DFT-B3LYP, B3LYP-D2 and omega B97X-D methods in both gas and solvent (toluene, THE, DMF and DMSO) media. The DFT calculations revealed that the initiation stage consists of three steps; a stable complex formation, a low energy conformational transformation and the ring opening. NBO analysis was conducted to explain the interactions between the electrophilic and nucleophilic centers. The omega B97X-D method gives the closest result (30.2 kcal/mol) to the experimentally found activation barrier (26.3 kcal/mol) for this system. Therefore, omega B97X-D has the best performance among all the methods studied here. The mechanism of the addition of a new monomer to the active chain, which constitutes the propagation stage of the polymerization, was further investigated and, as expected, a lower barrier compared to that of the initiation stage was obtained (14.5 kcal/mol). The PCM calculations revealed that the solvent did not affect the activation barrier. In addition, the enthalpy of ring opening polymerization of alpha-angelica lactone was calculated based on the initiation and propagation stages and the thermodynamics of the system was discussed.research foundation of Ege University-TurkeyEge University [2016 FEN 041]This work was supported by the research foundation of Ege University-Turkey (No: 2016 FEN 041). The DFT calculations reported in this study were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources)

A DFT and TDDFT investigation of interactions between pyrene and amino acids with cyclic side chains

WOS: 000372679300008A computational investigation of photoinduced charge transfer complex formation between pyrene (Py) and amino acids with cyclic side chains (Phenylalanine: Phe, Tyrosine: Tyr, Tryptophan: Trp, Histidine, His) has been carried out in gas phase and in water. Geometry optimizations were performed by density functional theory (DFT) at omega B97XD/6-311++G(d,p) level. Time-dependent density functional theory (TDDFT) was used to calculate the electronic transitions of molecules at B3LYP/6-311++G(d,p) level using the above ground-state geometries. Polarizable Continuum Model (PCM) and SMD are used for calculations in water. Analyses and comparisons have been performed for total electronic energies, complexation energies, free energy differences, solvation energies, excitation wavelengths, and HOMO-LUMO energy gaps of complexes in gas phase and in solution. The intermolecular distances between Py and amino acids increased in water compared to the gas phase for all studied with the exception of Py-Tyr system. The optimized complexes display an increasing complex stability in the order Trp > Tyr > Phe > His. Analyses of first excited singlet states have indicated charge transfers transitions between Py and amino acids His and Trp through pi-pi stacking in gas phase at 345 nm and 393 nm, respectively. Py-Trp system has also charge transfer (CT) in water at 389 nm. Py-Trp systems have the most significant charge transfer between HOMO and LUMO (full CT, 70%). However, S-0-S-1 transition (393 nm) has weaker dipole moment and oscillator strength than the other studied systems. Due to its charge transfer character, Py-Trp systems seem to be appropriate models to investigate and design bioorganic photosensitive materials. (C) 2016 Elsevier B.V. All rights reserved.TUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [108T084]; EBILTEMEge University [2009/BIL/007]The authors gratefully acknowledge TUBITAK (Project No.: 108T084) and EBILTEM (Grant No.: 2009/BIL/007) for financial support of this research work. Some of TD-DFT calculations were performed on TUBITAK-ULAKBIM Truba resources

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models

The relative energetics of μ-η1:η1 (trans end-on) and μ-η2:η2 (side-on) peroxo isomers of Cu2O2 fragments supported by 0, 2, 4, and 6 ammonia ligands have been computed with various density functional, coupled-cluster, and multiconfigurational protocols. There is substantial disagreement between the different levels for most cases, although completely renormalized coupled-cluster methods appear to offer the most reliable predictions. The significant biradical character of the end-on peroxo isomer proves problematic for the density functionals, while the demands on active space size and the need to account for interactions between different states in second-order perturbation theory prove challenging for the multireference treatments. In the latter case, it proved impossible to achieve any convincing convergence

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models

The relative energetics of μ-η1:η1 (trans end-on) and μ-η2:η2 (side-on) peroxo isomers of Cu2O2 fragments supported by 0, 2, 4, and 6 ammonia ligands have been computed with various density functional, coupled-cluster, and multiconfigurational protocols. There is substantial disagreement between the different levels for most cases, although completely renormalized coupled-cluster methods appear to offer the most reliable predictions. The significant biradical character of the end-on peroxo isomer proves problematic for the density functionals, while the demands on active space size and the need to account for interactions between different states in second-order perturbation theory prove challenging for the multireference treatments. In the latter case, it proved impossible to achieve any convincing convergence

Sterically hindered N-aryl/benzyl substituted piperi doi midazolin-2-ylidene palladium complexes and their catalytic activities

WOS: 000450134700012A series of N-aryl (2a,b) or benzyl (2c,d) substituted piperidoimidazolinium salts and their palladium complexes (3a-d) were prepared and characterized by H-1, C-13 NMR, IR spectroscopy and elemental analysis. The crystal structures of 3a and 3c have been determined by X-ray crystallography. Thermogravimetric analysis (TGA) was applied to complexes (3a-d). The palladium complexes have been employed as catalyst for Suzuki-Miyaura cross coupling. The N-aryl substituted complex 3b was a highly efficient precatalyst and successfully employed in Suzuki-Miyaura cross coupling reactions of (hetero) aryl chlorides with arylboronic acids in air. In addition, the oxidative addition step of the reaction mechanism involving chlorobenzene and the catalysts 3a, 3b, 3c and 3d were computationally investigated by the DFT-w-B97X-D method and complete agreement were obtained with the catalytic results. To measure alpha-donating and pi-acceptor properties of the new ligands, the rhodium carbonyl complexes were also prepared. (C) 2018 Elsevier Ltd. All rights reserved.Dokuz Eylul UniversityDokuz Eylul University [2010.KB.FEN.13]; Ege UniversityEge University [2010-FEN -046, 2010-Fen-076]All calculations reported in this paper were performed at High Performance and Grid Computing Center (TRUBA resources), ULAKBIM. The authors also acknowledge Dokuz Eylul University for the use of the Agilent Xcalibur Eos diffractometer (purchased under University Research Grant no. 2010.KB.FEN.13). Financial support from Ege University (project 2010-FEN -046 and 2010-Fen-076) is gratefully acknowledged