Synthesis, Single Crystal X-Ray Structure, Hirshfeld Surface Analysis of a New Isopolymolybdate Based Supramolecular Hybrid

2020 ◽  
Vol 842 ◽  
pp. 223-230
Author(s):  
Jian Chang Xiao ◽  
Jun Li ◽  
Jin Rong Sun ◽  
Yan Xu ◽  
Fang Jiang ◽  
...  
Keyword(s):  
Schiff Base ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Antiferromagnetic Coupling ◽  
Metal Centers ◽  
X Ray ◽  
X Ray Crystallography ◽  
Design And Synthesis

Design and synthesis of supramolecular hybrids with low dimensionality is currently an attractive research topic. The reaction of Schiff base metal complex with isopolymolybdate leads to the isolation of a new isopolymolybdate based supramolecular hybrid, [Mn(salen)(H2O)2]2[Mo8O26]Na2·2H2O (1) (salen = N,N'-bis(salicylidene)ethylenediamine). The supramolecular hybrid was characterized by single crystal X-ray structure analyses, elemental analyses and X-ray crystallography. Crystal data for 1: triclinic, P-1, a=10.0206(8)Å, b = 11.7416(10)Å, c= 13.1494(13)Å, V = 1382.8(2)Å3, Z= 1, Rgt(F) = 0.0353 and wRref(F2) = 0.1009. Structural analyses reveal that 1 represents the first example of [Mo8O26]4- chains formed POM-Schiff-base hybrid. Hirshfeld surface analysis and fingerprint plots are used for decoding intermolecular interactions in 1. Additionally, magnetic property of 1 indicates that there is an antiferromagnetic coupling between the metal centers in the complex.

scholarly journals Synthesis, Single Crystal X-Ray Structure, Theoretical Studies of Triple-{MnIII-Schiff-Base}-Decorated Molybdate

Crystals ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 657
Author(s):  
Jian-Chang Xiao ◽  
Qiong Wu ◽  
Yuan Lei ◽  
Jin-Rong Sun ◽  
Fang Jiang ◽  
...  
Keyword(s):  
Schiff Base ◽  
Single Crystal ◽  
Density Functional ◽  
Antiferromagnetic Coupling ◽  
Metal Centers ◽  
X Ray ◽  
Heterometallic Cluster ◽  
Design And Synthesis ◽  
Low Dimensionality ◽  
Potential Energy Landscapes

The design and synthesis of magnets with low dimensionality is currently an attractive research topic. The reaction of a Schiff base metal complex with simple molybdate has led to the formation of a new {MnIII-Schiff-base}-decorated molybdate heterometallic cluster, [{Mn(salpn)(H2O)}3MoO4](CH3COO)·2H2O (1) (salpn = N,N’-(1,3-propylene)bis(salicylideneiminate)). The hybrid aggregate was characterized using a range of methods including elemental analysis, single crystal x-ray diffraction, Infrared spectra (IR) spectroscopy, and x-ray structural analysis. The crystals of 1 are hexagonal: P63/m, a = 14.027(5) Å, c = 17.487(5) Å, V = 1142.6(3) Å3. Structural analyses indicate that we report on the preparation of the first triple metallic-oligomer held by orthomolybdate. Density functional theoretical calculation (DFT) studies have been performed to calculate electronic structure and potential energy landscapes. Additionally, the magnetic property of 1 indicates an antiferromagnetic coupling between the metal centers in the complex.

scholarly journals An Unexpected Trinuclear Cobalt(II) Complex Based on a Half-Salamo-Like Ligand: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Antimicrobial and Fluorescent Properties

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 408 ◽  
Author(s):  
Ruo-Yan Li ◽  
Xiao-Xin An ◽  
Juan-Li Wu ◽  
You-Peng Zhang ◽  
Wen-Kui Dong
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Antimicrobial Activities ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Fluorescent Properties ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses

An unexpected trinuclear Co(II) complex, [Co3(L2)2(μ-OAc)2(CH3OH)2]·2CH3OH (H2L2 = 4,4′-dibromo-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol) constructed from a half-Salamo-based ligand (HL1 = 2-[O-(1-ethyloxyamide)]oxime-4-bromophenol) and Co(OAc)2·4H2O, has been synthesized and characterized by elemental analyses, infrared spectra (IR), UV-Vis spectra, X-ray crystallography and Hirshfeld surface analysis. The Co(II) complex contains three Co(II) atoms, two completely deprotonated (L2)2− units, two bridged acetate molecules, two coordinated methanol molecules and two crystalline methanol molecules, and finally, a three-dimensional supramolecular structure with infinite extension was formed. Interestingly, during the formation of the Co(II) complex, the ligand changed from half-Salamo-like to a symmetrical single Salamo-like ligand due to the bonding interactions of the molecules. In addition, the antimicrobial activities of HL1 and its Co(II) complex were also investigated.

scholarly journals Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

2018 ◽  
Vol 74 (5) ◽  
pp. 600-606 ◽  
Author(s):  
Saikat Kumar Seth
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Building Blocks ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
X Ray Crystallography ◽  
Π Stacking ◽  
Coii Complex

A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN 1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand. X-ray crystallography reveals that the solid-state structure of the title complex exhibits both C—H...Cl and π–π stacking interactions in building supramolecular assemblies. Indeed, the molecules are linked by C—H...Cl interactions into a two-dimensional framework, with finite zero-dimensional dimeric units as building blocks, whereas π–π stacking plays a crucial role in building a supramolecular layered network. An exhaustive investigation of the diverse intermolecular interactions via Hirshfeld surface analysis enables contributions to the crystal packing of the title complex to be quantified. The fingerprint plots associated with the Hirshfeld surface clearly display each significant interaction involved in the structure, by quantifying them in an effective visual manner.

scholarly journals Single crystal X-ray structural and Hirshfeld surface analysis dataset for some isobutyl-1,2,6-triaryl-4-(arylamino)-1,2,5,6-tetrahydropyridine-3-carboxylates

Data in Brief ◽  
2021 ◽  
pp. 106850
Author(s):  
Chandran Udhaya Kumar ◽  
Poyyamozhi Surendar Anand ◽  
Annamalai Sethukumar ◽  
Kuppusamy Krishnasamy ◽  
Sivakolunthu Senthan ◽  
...  
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

scholarly journals Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

2021 ◽  
Vol 2070 (1) ◽  
pp. 012099
Author(s):  
S Ilakkiyaselvi ◽  
A Sinthiya
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nlo Property ◽  
Oxalate Dihydrate

Abstract Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

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