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, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

The authors are grateful to the Tunisian Ministry of High Education and Scientific Research for financial support (LR99ES14) of this research.Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E = O ( 1 ), S ( 2 ), Se ( 3 ) or Te ( 4 )) have been synthesized from zinc(II) chloride and the ligands n-Bu3PE giving yields of 56-88%. The adducts were characterized by multinuclear (31P, 13C and 77Se) NMR, conductivity, IR spectroscopy and by X-ray analyses. The zinc complexes 1 – 4 are comprised of two ligands coordinated to the metal centre in a distorted tetrahedral arrangement. The P=E bond lengths of 1.497(7) (E = O), 2.000(4) (E = S) and 2.178(2) Å (E = Se) in these complexes are slightly elongated compared to those in the free ligand. In addition, a DFT/B3LYP theoretical study on the geometry optimization of the title ligands and their zinc complexes has been carried out in order to support and complement the experimental data and to further investigate the nature of the chalcogenide-metal interaction. The results show good agreement between the experimental and theoretical data.PostprintPeer reviewe

Étude théorique des propriétés physico-chimiques et spectroscopiques de Cu

L'étude théorique ab initio de Cu2S, CuS, CU2O et CuO nous a permis de calculer leurs paramètres géométriques et de montrer que ces molécules sont fortement polarisées. Nous avons aussi déterminé les nombres d'onde des modes normaux de vibration de Cu2S et CuS. L'étude théorique du spectre électronique de Cu2S montre que toutes les transitions permises amènent à des raies dans le domaine ultraviolet. La détermination des premiers et seconds potentiels d'ionisation, adiabatiques et verticaux des molécules Cu2X, ainsi que de la géométrie des ions moléculaires Cu2X+ et CU2X2+ nous a permis de bien préciser le diagramme des orbitales moléculaires de Cu2S et Cu2O

Mechanistic study of bismuth-catalyzed direct benzylation of 2,4-pentanediones: the case of BiCl3 and generalization

International audienc

Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta-coordination? a DFT analysis

SSCI-VIDE+CDFA+WLA:LCH:HCHInternational audienceZn2

Relaxation of Kohn-Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en](2) Zn complexes

SSCI-VIDE+CDFA+WLA:LCH:HCHInternational audienceZn2

DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2

International audienceA density functional theory (DFT) study of cct-As, ccc, and cct-CO isomers of the ruthenium dihydride complex RuH2(CO)(2)(AsMe2Ph)(2) is reported (see Scheme for the labeling isomer 34 structures of RuH2(CO)(2)(AsMe2Ph)(2)). Complex geometries and relative energies of different isomers have been calculated with both B3LYP and M06-2X functionals. The results show that the B3LYP calculated Boltzmann populations of cct-As, ccc, and cct-CO isomers are 65.5, 34.2, and 0.3%, respectively. These are in better agreement with the experimental data than those calculated at the M06-2X level. However, the calculations of H-1 NMR chemical shifts were found to be better described with M06-2X than with B3LYP or with HF level of theories. In addition, a transition state between the two most stable isomers was determined through DFT/(B3LYP or M06-2X) calculations

Insights on the interaction of Zn 2+ cation with triazoles: Structures, bonding, electronic excitation and applications

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The early Middle Pleistocene archeopaleontological site of Wadi Sarrat (Tunisia) and the earliest record of Bos primigenius

10.1016/j.quascirev.2014.02.01