Abstract The development of efficient sensors for the determination water content in organic solvents is highly desirable a number chemical industries. Presented herein Mg 2+ metal–organic framework (MOF), which exhibits remarkable capability to rapidly detect traces (0.05–5 % v/v) various through an unusual turn‐on luminescence sensing mechanism. extraordinary sensitivity and fast response this MOF water, its reusability make it one most powerful known.

A new microporous Zr⁴⁺ MOF combines both extraordinary sorption capability and exceptional luminescence sensing properties for Cr(<sc>vi</sc>) in aqueous media.

An ion-exchange column of metal organic resin (<bold>MOR-1</bold>)–alginic acid (<bold>HA</bold>) composite shows remarkable efficiency and selectivity for sorption Cr(<sc>vi</sc>).

A prototype collection of knowledge on ligands in metal complexes, termed a ligand base (LKB), has been developed. This contribution describes the design DFT-calculated descriptors for monodentate phosphorus(III) donor range representative complexes. Using resulting data, space is mapped and predictive models are derived Important characteristics, including chemical, computational statistical robustness generation exploitation such an LKB described. Chemical ensures transferability...

The complex cis-(Cl,Cl)-[RuCl2(terpy)(NO)]Cl (1) has been synthesized by the reaction of [RuCl3(H2O)2(NO)] with terpyridine (terpy) and characterized various spectroscopic, analytical techniques using electronic structure calculation (DFT) methods. cytotoxic activity DNA-binding properties 1 have also studied biochemical techniques. results establish unequivocally that corresponds to a so-called [RuNO]6 species, which readily releases nitrosyl ligand upon irradiation mercury lamp in...

Abstract The development of efficient sensors for the determination water content in organic solvents is highly desirable a number chemical industries. Presented herein Mg 2+ metal–organic framework (MOF), which exhibits remarkable capability to rapidly detect traces (0.05–5 % v/v) various through an unusual turn‐on luminescence sensing mechanism. extraordinary sensitivity and fast response this MOF water, its reusability make it one most powerful known.

Alkaline earth (group 2) metal ion organic frameworks (AEMOFs) represent an important subcategory of MOFs with interesting structures and physical properties. Five MOFs, namely, [Mg2(H2dhtp)2(μ-H2O)(NMP)4] (AEMOF-2), [Mg2(H2dhtp)1.5(DMAc)4]Cl·DMAc (AEMOF-3), [Ca(H2dhtp)(DMAc)2] (AEMOF-4), [Sr3(H2dhtp)3(DMAc)6]·H2O (AEMOF-5), [Ba(H2dhtp)(DMAc)] (AEMOF-6) (H4dhtp = 2,5-dihydroxy-terepthalic acid; DMAc N,N-dimethylacetamide; NMP N-methylpyrrolidone), are presented herein. The reported display...

A Zr⁴⁺ MOF shows an exceptional capability to capture TcO₄⁻ and selective luminescence sensing for ReO₄⁻, demonstrated the first time materials.

A new class of cyclic hydrocoppers(I) with the general formula CunHn (n = 3−6), resembling hydrocarbon analogues, were predicted by means DFT calculations to be stable molecules adopting a perfect planar configuration high-symmetry characteristic aromatic systems.

Reaction of copper(I) chloride or bromide with equimolar amounts the diphos ligand 1,3-propanebis(diphenylphosphine) and a heterocyclic thione (L) in acetonitrile/methanol solvent afforded mononuclear complexes type [CuX(dppp)(L)] diphosphine acting as chelating ligand. In contrast, iodide under same conditions gave dimeric complex [Cu(mu-I)(dppp)](2), which contains doubly bridging iodo ligands. The structures three complexes, namely, [CuCl(pymtH)(dppp)], have been established by...

Density functional theory calculations are reported concerning the dissociative mechanism for alkene metathesis by ruthenium dichloride catalysts, including both bisphosphine and diaminocarbene/phosphine complexes. The use a hierarchy of models, ranging from [(L)(PH3)Ru(Cl)2(CH2)] (L = PH3 or diaminocarbene) through larger [(L)(PMe3)Ru(Cl)2(CHPh)] to "real" [(L)(PCy3)Ru(Cl)2(CHPh)]. Calculations show that rate-limiting step is either ring closing an complex form ruthena-cyclobutane,...

Quantum chemical calculations suggest that a series of molecules with the general formula cyclo-Mn(mu-H)n (M = Ag, Au; n 3-6) are stable. All cyclo-MnHn species, except cyclo-Au(3)H(3), have same symmetry respective aromatic hydrocarbons but differ in hydrogen atoms bridging positions between metal and not terminal positions. The aromaticity hydrosilver(I) hydrogold(I) analogues was verified by number established criteria aromaticity, such as structural, energetic, magnetic, criteria. In...

Use of PhPyCNO−/X− "blends" (PhPyCNOH = phenyl 2-pyridyl ketoxime; X− OH−, alkanoato, ClO4−) in copper chemistry yielded trinuclear clusters that have been characterized as inverse-9-metallacrown-3 compounds and accommodate one or two guest ligands. The magnetic behavior showed a large antiferromagnetic interaction discrepancy between the low-temperature observed experimentally predicted from model. Brillouin curve experimental result provides clear evidence influence antisymmetric...

The molecular and electronic structures, stabilities, bonding features magnetic properties of prototypical planar isocyclic cyclo-U n X ( = 3, 4; O, NH) heterocyclic (mu 2-X) C, CH, clusters as well the E@[ c-U 4(mu 2-C) 4], (E H (+), Si, Ge) U@[ 5(mu 5] molecules including a tetracoordinate element E (ptE) pentacoordinate U (ppU) at ring centers, respectively, have been thoroughly investigated by means structure calculation methods DFT level. It was shown that 5f orbitals play key role in...

In the present study it was demonstrated that NICS(zz)-scan patterns along with symmetry-based selection rules can unequivocally probe antiaromaticity in a wide range of antiaromatic organic and inorganic rings/cages. The profiles typical correspond to symmetric curves around axis perpendicular ring plane positive NICS(zz)(R) values decaying rapidly monotonically respect distance R from center. magnitude induced paratropic currents is determined by excitation energies rotationally (R(z))...

Density functional theory (DFT) calculations were employed to study a series of complexes general formula [Ru(salen)(X)(CO)]0/-1 (X = Cl-, F-, SCN-, DMSO, Phosphabenzene, Phosphole, TPH, CN-, N3-, NO3-, CNH-, NHC, P(OH)3, PF3, PH3). The effect ligands X on the Ru-CO bond was quantified by trans-philicity, Δσ13C NMR parameter. potential be used as probe CO photodissociation Ru(II) transition metal is established upon comparing it with other trans-effect parameters. An excellent linear...

Michael addition (MA) is one of the most well studied chemical transformation in synthetic chemistry. Here, we report synthesis and crystal structures a library 3d/4f coordination clusters (CCs) formulated as [ZnII2YIII2L4(solv)X(Z)Y] study their catalytic properties toward MA nitrostyrenes with barbituric acid derivatives. Each CC presents two borderline hard/soft Lewis acidic ZnII centers hard YIII defect dicubane topology that brings different metals into proximity ∼3.3 Å. Density...

Highlighting the recent progress in DFT/TDDFT application to coordination chemistry of copper.

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate¹⁹⁵Pt NMR chemical shifts for a wide range of square planar Pt(<sc>ii</sc>) and octahedral Pt(<sc>iv</sc>) anticancer agents.

The use of 2-pyridinealdoxime (paoH), methyl 2-pyridyl ketone oxime (mepaoH), phenyl (phpaoH) and pyridine-2-amidoxime (NH2paoH) for the synthesis dinuclear CoIII/DyIII complexes is described in absence or presence an external base. Complexes [CoDy(pao)3(NO3)3] (1), [CoDy(mepao)3(NO3)3] (2), [CoDy(phpao)3(NO3)3] (3) [CoDy(NH2pao)3(NO3)3]·3MeOH (4·3MeOH) have been isolated their structures determined by single-crystal X-ray crystallography. crystallize non-centrosymmetric (2, 3)...

The two-electron reductive activation of O2 to O22– is particular interest the scientific community mainly due use peroxides as green oxidants and in powerful fuel cells. Despite great importance vanadium(IV) species activate O2, mechanism still unclear. Reaction VIVO2+ with tridentate-planar N,N,N-carboxamide (ΗL) ligands solution (CH3OH:H2O) under atmospheric at room temperature, resulted quick formation [VV(═O)(η2-O2)(κ3-L)(H2O)] cis-[VV(═O)2(κ3-L)] compounds. Oxidation complexes...

Heteroleptic copper(I) halide complexes containing the bis[2-(diphenylphosphano)phenyl]ether (DPEphos) ligand and heterocyclic thioamides pyridine-2(1H)-thione (py2SH), pyrimidine-2(1H)-thione (pymtH) or 4,6-dimethylpyrimidine-2(1H)-thione (dmpymtH) have been synthesized characterized by 1H-NMR, IR spectroscopy, elemental analyses melting point determinations. The can be readily obtained addition of thione to a CuX–diphosphane adduct in dichloromethane–ethanol solution. molecular structure...

The reaction between (NBu4)[Pt(bzq)(C6F5)2] (1, bzq = 7,8-benzoquinolate) and AgClO4 in a 1 : molar ratio, acetone, gives the polymer [{Pt(bzq)(C6F5)2}Ag]n (2). of 2 with equimolecular amounts PPh3 SC4H8 (tht) produces bimetallic complexes [{Pt(bzq)(C6F5)2}AgL] (L (3), tht (4)). For L py, decomposition takes place [Pt(bzq)(C6F5)py] (5) is obtained. All these have been characterized by X-ray diffraction. most interesting features 2–4 presence Pt–Ag bonds, distances ca. 2.75 Å. Besides, silver...