Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments

Editorial on the Research Topic: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environment

Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications

Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.This is the peer-reviewed version of the article: J. Phys. Chem. A 2019, 123, 26, 5555-5565, [https://doi.org/10.1021/acs.jpca.9b03228]Published version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3270

Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x

Supplementary material for: [https://doi.org/10.1007/s00706-011-0502-x]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/1340

Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands

An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD

Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x

Supplementary material for: [https://doi.org/10.1007/s00706-011-0502-x]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/1340

Supplementary material for the article: Romanović, M. Č.; Milenković, M. R.; Pevec, A.; Turel, I.; Spasojević, V.; Grubišić, S.; Radanović, D.; Anđelković, K.; Čobeljić, B. Crystal Structures, Magnetic Properties and DFT Study of Cobalt(II) Azido Complexes with the Condensation Product of 2 Quinolinecarboxaldehyde and Girard’s T Reagent. Polyhedron 2018, 139, 142–147. https://doi.org/10.1016/j.poly.2017.10.018

Supplementary material for: [https://doi.org/10.1016/j.poly.2017.10.018]Search results: [https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc1pcd7p&sid=DataCite]Search results: [https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccdc.csd.cc1pcd6n&sid=DataCite]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2580]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/3193

Optimal method of sowing wheat (Triticum aestivum L.) for growing wheatgrass

Pšenična trava predstavlja biljke pšenice u ranim stadijima uzgoja prije ulaska u fazu vlatanja. Zbog visoke koncentracije minerala, vitamina, enzima, klorofila i bioflavonoida, pšenična trava se koristi kao prirodni dodatak prehrani. Iako se može konzumirati u obliku praha i tableta, često se konzumira u obliku svježega soka, te ju stoga ljudi uzgajaju u kućanstvima. Veliki je problem u takvome uzgoju pojava i razvoj plijesni na supstratu i biljkama. Cilj istraživanja bio je ispitati razlike između površinske dezinfekcije sjemena te vrste i dezinfekcije podloge (bez podloge, kvarcni pijesak [dezinficiran i nedezinficiran] i Brillov supstrat [dezinficiran i nedezinficiran]) na pojavu plijesni, broj i masu biljaka (g) i količinu dobivenoga soka (ml) u dvije sorte pšenice (Ilirija i Katarina). Metode površinske dezinfekcije sjemena i dezinfekcije supstrata, koje su ispitivane u provedenome istraživanju, moguće je primijeniti u kućanstvu. Najveći broj biljaka i masa biljaka utvrđene su na Brill supstratu, neovisno o sorti. Između mase biljaka i količine dobivenoga soka utvrđena je pozitivna korelacija (r=0,98; p<0,01). Prosječna količina soka za sortu Iliriju bila je 7,85±2,93 ml, a za sortu Katarinu 5,08±2,21 ml. Najveća pojava i razvoj plijesni utvrđeni su pri uzgoju pšenične trave bez podloge. Na ispitivane parametre najveći utjecaj imali su sorta i podloga.Wheatgrass represents wheat plants in the early stage of development, prior to the jointing stage. Due to its high concentration of minerals, vitamins, enzymes, chlorophyll, and bioflavonoids, wheatgrass is commonly used as a natural dietary supplement. Although it can be consumed in the form of powder or tablets, it is often consumed in the form of fresh juice, which is why wheatgrass is grown in households. The main problem in such cultivation is the occurrence of mildew on plants and substrate. Therefore, the aim of this study was to investigate the differences in surface disinfection of seeds and the type and disinfection of substrate (no substrate, disinfected/non-disinfected quartz sand and disinfected/non-disinfected Brill substrate) on the incidence of mildew, the number of plants, plant weight (g) and the amount of juice obtained (ml) in two wheat cultivars (Ilirija and Katarina). The methods of seed-surface disinfection and substrate disinfection tested in this research can be applied in households. The highest number of plants per pot and highest average plant weight were determined on Brill substrate, regardless of wheat cultivar. A positive correlation was found between plant weight and the amount of juice obtained (r=0.98; p<0.01). An average amount of juice for cultivar Ilirija was 7.85±2.93 ml, while cultivar Katarina had an average of 5.08±2.21 ml of juice. The highest incidence of mildew was detected in wheatgrass cultivation without substrate. The obtained results indicate that the examined traits are under the strongest influence of cultivar and the type of substrate

Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"

Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.Supplementary material for: J. Chem. Phys. 154, 024303 (2021); doi: [https://dx.doi.org/10.1063/5.0037594]Published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4511

Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes

Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule

Supplementary data for article: Filipović, N. R.; Elshaflu, H.; Grubišić, S.; Jovanović, L. S.; Rodić, M.; Novaković, I.; Malešević, A.; Djordjević, I. S.; Li, H.; Šojić, N.; et al. Co(III) Complexes of (1,3-Selenazol-2-Yl)Hydrazones and Their Sulphur Analogues. Dalton Transactions 2017, 46 (9), 2910–2924. https://doi.org/10.1039/c6dt04785h

Supplementary material for: [https://doi.org/10.1039/c6dt04785h]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2430