coordination complexes
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Author(s):  
Pramod Dhungana ◽  
Pranab K. Nandy ◽  
Anwar Hussain ◽  
James D. Hoefelmeyer

2022 ◽  
Author(s):  
Parthasarathi Dastidar ◽  
Protap Biswas ◽  
Hemanta Kumar Datta

Metallogelators/metallogels derived from a series of multi-NSAID based Zn(II)-coordination complexes displaying anti-cancer and anti-bacterial properties were designed based on a structural rationale as plausible multi-drug self-delivery system.


2022 ◽  
Author(s):  
Victoria K. Greenacre ◽  
Andrew L. Hector ◽  
Ruomeng Huang ◽  
William Levason ◽  
Vikesh Sethi ◽  
...  

WSeCl4 was obtained in good yield by heating WCl6 and Sb2Se3 in vacuo. Green crystals grown by sublimation were shown by an X-ray structure analysis to contain square pyramidal monomers...


2022 ◽  
Author(s):  
Hai-Bo Li ◽  
Yanna Wang ◽  
Zhenghe Wei ◽  
Lianghong Xia ◽  
Zhimin Li ◽  
...  

To explore novel coordination complexes for promising energetic materials, alkaline metal (Na+ (1), Na+ (2), K+ (3), and Rb+ (4)) and alkaline earth metal (Mg2+ (5), Ca2+ (6), and Sr2+...


Crystals ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 53
Author(s):  
Huarui Wang ◽  
Jianhua Qin

Three Cd(II) coordination complexes with unique structures and topologies, namely, {[Cd(tttmb)(Hbtc)]·5H2O}n (1), {[Cd(tttmb)(m-phda)(H2O)]·2H2O}n (2), and {[Cd(tttmb)(o-cpla)]·(CH3CN)·(H2O)1.5}n (3), have been successfully synthesized under hydro(solvo)thermally condition based on a flexible tripodal N-contained ligand 1,3,5-tris(1,2,4-triazol-1-ylmethyl)-2,4,6-trimethylbenzene (tttmb) and aromatic polycarboxylate acids (H3btc = 1,2,4-benzenetricarboxylic acid, m-H2phda = 1,3-phenylenediacetic acid and o-H2cpla = Homophthalic acid). Complexes 1–3 were characterized by elemental analysis, IR spectroscopy, X-ray single-crystal diffraction and thermogravimetric analyses. 1 crystallize in the orthorhombic chiral space group P212121 and feature 3D coordination networks. 2 reveals a 2D ladder-like structure with (4,4) topology containing alternating Cd(II)/m-phda2− left- and right-handed helical motifs. 3 exhibits a 3D net with (63)(66)(7·82) topology. The structural and dimensional diversity of these complexes not only indicates that the flexible ligand tttmb exhibits strong coordination ability and diverse coordination modes, but also shows that aromatic polycarboxylates play important roles in constructing the frameworks of complexes. Moreover, the different photoluminescence behaviors of 1–3 have been studied in the solid state.


2021 ◽  
Author(s):  
Toru Shiozaki ◽  
Bess Vlaisavljevich

We report the accurate computational vibrational analysis of the Cr–Cr bond in dichromium complexes using second-order multireference complete active space methods (CASPT2), allowing direct comparison with experimental spectroscopic data both to facilitate interpreting the low-energy region of the spectra and to provide insights into the nature of the bonds themselves. Recent technological development by the authors has realized such computation for the first time. Accurate simulation of the vibrational structure of these compounds has been hampered by their notorious multiconfigurational electronic structure that yields bond distances that do not correlate with bond order. Some measured Cr–Cr vibrational stretching modes, ν(Cr2), have suggested weaker bonding, even for so-called ultrashort Cr–Cr bonds, while others are in line with the bond distance. Here we optimize the geometries and compute ν(Cr2) with CASPT2 for three well-characterized complexes, Cr2(O2CCH3)4(H2O)2, Cr2(mhp)4, and Cr2(dmp)4. We obtain CASPT2 harmonic ν(Cr2) modes in good agreement with experiment at 282 cm−1 for Cr2(mhp)4 and 353 cm−1 for Cr2(dmp)4, compute 50Cr and 54Cr isotope shifts, and demonstrate that the use of the so-called IPEA shift leads to improved Cr–Cr distances. Additionally, normal mode sampling was used to estimate anharmonicity along ν(Cr2) leading to an anharmonic mode of 272 cm−1 for Cr2(mhp)4 and 333 cm−1 for Cr2(dmp)4.


2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Saleh S. Alarfaji ◽  
Sajjad Hussain ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad ◽  
Islam Ullah Khan ◽  
...  

Abstract In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.


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