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

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.

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

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.842.223 ◽

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.

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A cyanide-bridged FeIII–MnII heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229619013172 ◽

2019 ◽

Vol 75 (11) ◽

pp. 1475-1481 ◽

Cited By ~ 2

Author(s):

Wenlong Lan ◽

Zhen Zhou ◽

Jie Li ◽

Yong Dou ◽

Xiaoyun Hao ◽

...

Keyword(s):

Coordination Polymer ◽

Single Crystal ◽

Density Functional ◽

Linear Chain ◽

Coupling Constants ◽

Antiferromagnetic Coupling ◽

Chain Model ◽

X Ray Diffraction ◽

One Dimensional ◽

X Ray

A new cyanide-bridged FeIII–MnII heterobimetallic coordination polymer (CP), namely catena-poly[[[N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidato)-κ4 N,N′,N′′,N′′′]iron(III)]-μ-cyanido-κ2 C:N-[bis(4,4′-bipyridine-κN)bis(methanol-κO)manganese(II)]-μ-cyanido-κ2 N:C], {[FeMn(C18H12N4O2)(CN)2(C10H8N2)2(CH3OH)2]ClO4} n , (1), was prepared by the self-assembly of the trans-dicyanidoiron(III)-containing building block [Fe(bpb)(CN)2]− [bpb2− = N,N′-(1,2-phenylene)bis(pyridine-2-carboxamidate)], [Mn(ClO4)2]·6H2O and 4,4′-bipyridine, and was structurally characterized by elemental analysis, IR spectroscopy, single-crystal X-ray crystallography and powder X-ray diffraction (PXRD). Single-crystal X-ray diffraction analysis shows that CP 1 possesses a cationic linear chain structure consisting of alternating cyanide-bridged Fe–Mn units, with free perchlorate as the charge-balancing anion, which can be further extended into a two-dimensional supramolecular sheet structure via inter-chain π–π interactions between the 4,4′-bipyridine ligands. Within the chain, each MnII ion is six-coordinated by an N6 unit and is involved in a slightly distorted octahedral coordination geometry. Investigation of the magnetic properties of 1 reveals an antiferromagnetic coupling between the cyanide-bridged FeIII and MnII ions. A best fit of the magnetic susceptibility based on the one-dimensional alternating chain model leads to the magnetic coupling constants J 1 = −1.35 and J 2 = −1.05 cm−1, and the antiferromagnetic coupling was further confirmed by spin Hamiltonian-based density functional theoretical (DFT) calculations.

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Tetranuclear Copper and Mononuclear Nickel Complex of the Schiff Base of (3Z)-3-Hydrazonobutan-2-One Oxime with Different Aromatic Carbonyl Compounds: Synthesis, Single Crystal X-Ray Structure, Catecholase Activity, Phenoxazinone Synthase Activity, Catalytic Study for the Homocoupling of Benzyl Amines

10.26434/chemrxiv.9632036.v1 ◽

2019 ◽

Author(s):

Swaraj Sengupta ◽

Sahanwaj Khan ◽

Shyamal K. Chattopadhyay ◽

Indrani Banerjee ◽

Tarun K. Panda ◽

...

Keyword(s):

Schiff Base ◽

Single Crystal ◽

Copper Complex ◽

Carbonyl Compounds ◽

Nickel Complex ◽

Schiff Base Ligands ◽

X Ray ◽

Phenoxazinone Synthase ◽

Catecholase Activity ◽

Aromatic Carbonyl Compounds

Synthesis and characterisation of one trinuclear copper complex, ([Cu3L3O]ClO4) (1) and one nickel complex ([Ni(L'H)2(dmso)2](ClO4)2) (2) with Schiff base ligands: (3Z)-3-((Z)-(1-(thiophen-2-yl)ethylidene)hydrazono)butan-2-one oxime (LH) and 1-(pyridin-2-yl)ethylidene)hydrazono)butan-2-one oxime (L'H). 1 shows high catecholase activity and has also been tested as a catalyst for the synthesis of benzylimine. 2 shows phenoxazinone synthase activity.

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Design and synthesis of novel pyrazoline derivatives for their spectroscopic, single crystal X-ray and biological studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130131 ◽

2021 ◽

Vol 1234 ◽

pp. 130131

Author(s):

Mohammad Asad ◽

Salman A. Khan ◽

Muhammad Nadeem Arshad ◽

Abdullah M. Asiri ◽

Mohd Rehan

Keyword(s):

Single Crystal ◽

X Ray ◽

Design And Synthesis ◽

Biological Studies

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Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621013607 ◽

2022 ◽

Vol 78 (2) ◽

Author(s):

Sehrish Akram ◽

Arshad Mehmood ◽

Sajida Noureen ◽

Maqsood Ahmed

Keyword(s):

Hydrogen Bonds ◽

Glutamic Acid ◽

Single Crystal ◽

Diffraction Data ◽

Density Functional ◽

Quantitative Estimation ◽

Topological Analysis ◽

Pyroglutamic Acid ◽

X Ray Diffraction ◽

X Ray

Thermal-induced transformation of glutamic acid to pyroglutamic acid is well known. However, confusion remains over the exact temperature at which this happens. Moreover, no diffraction data are available to support the transition. In this article, we make a systematic investigation involving thermal analysis, hot-stage microscopy and single-crystal X-ray diffraction to study a one-pot thermal transition of glutamic acid to pyroglutamic acid and subsequent self-cocrystallization between the product (hydrated pyroglutamic acid) and the unreacted precursor (glutamic acid). The melt upon cooling gave a robust cocrystal, namely, glutamic acid–pyroglutamic acid–water (1/1/1), C5H7NO3·C5H9NO4·H2O, whose structure has been elucidated from single-crystal X-ray diffraction data collected at room temperature. A three-dimensional network of strong hydrogen bonds has been found. A Hirshfeld surface analysis was carried out to make a quantitative estimation of the intermolecular interactions. In order to gain insight into the strength and stability of the cocrystal, the transferability principle was utilized to make a topological analysis and to study the electron-density-derived properties. The transferred model has been found to be superior to the classical independent atom model (IAM). The experimental results have been compared with results from a multipolar refinement carried out using theoretical structure factors generated from density functional theory (DFT) calculations. Very strong classical hydrogen bonds drive the cocrystallization and lend stability to the resulting cocrystal. Important conclusions have been drawn about this transition.

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Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.1419062 ◽

2002 ◽

Vol 116 (5) ◽

pp. 2011-2015 ◽

Cited By ~ 38

Author(s):

U. Bergmann ◽

J. Bendix ◽

P. Glatzel ◽

H. B. Gray ◽

S. P. Cramer

Keyword(s):

Single Crystal ◽

Density Functional Calculations ◽

Density Functional ◽

Experimental Results ◽

X Ray

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Synthesis, Characterization, and Crystal Structure of [Co4(CH3CO2)2L4]2[BPh4]4·0.5H2O, Where HL = 4-(Salicylaldiminato)antipyrine

Journal of Crystallography ◽

10.1155/2014/481572 ◽

2014 ◽

Vol 2014 ◽

pp. 1-6 ◽

Cited By ~ 1

Author(s):

Ramadan M. El-mehdawi ◽

Abdussalam N. EL-dewik ◽

Mufida M. Ben-Younes ◽

Fathia A. Treish ◽

Ramadan G. Abuhmaiera ◽

...

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Single Crystal ◽

Elemental Analysis ◽

Schiff Base Ligand ◽

Title Complex ◽

Single Crystal Diffraction ◽

X Ray ◽

Tridentate Schiff Base

The title complex was isolated as a red solid from the reaction of 4-(salicylaldiminato)antipyrine, HL, and cobalt (II) acetate in ethanol. The complex has been characterized by elemental analysis, FTIR, UV-Vis, and X-ray single crystal diffraction. Two crystallographically different cationic units, A and B, of the title complex are found. Both units are essentially isostructural; nevertheless, small differences exist between them. Both units contain four cobalt atoms arranged at the corners of distorted cubane-like core alternatively with phenoxy oxygen of the Schiff base. In both cases, one cobalt binds to three coordinated sites from the corresponding tridentate Schiff base ligand, and the fourth one was bonded by the acetate oxygen, and the fifth and the sixth donor sites come from the phenolate oxygen of another Schiff base ligand.

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Syntheses, Characterization, Crystal Structures and Antimicrobial Activity of Schiff Base Copper(II) Complexes Derived from 2-Bromo-6-((2-(isopropylamino) ethylimino)methyl)phenol

Acta Chimica Slovenica ◽

10.17344/acsi.2021.7070 ◽

2021 ◽

Vol 68 (4) ◽

pp. 1008-1015

Author(s):

Yong Yuan ◽

Xi-Kun Lu ◽

Gao-Qi Zhou ◽

Xiao-Yang Qiu

Keyword(s):

Antimicrobial Activity ◽

Schiff Base ◽

Single Crystal ◽

Elemental Analysis ◽

Structure Determination ◽

Antimicrobial Activities ◽

X Ray ◽

Zwitterionic Form ◽

Square Planar ◽

Vis Spectroscopy

Three new copper(II) complexes, [Cu(LH)2]Br2 (1), [Cu(LH)2]NCS2 (2), and [Cu(LH)2](NO3)2 (3), where LH is the zwitterionic form of 2-bromo-6-((2-(isopropylamino)ethylimino)methyl)phenol (HL), were synthesized and characterized by elemental analysis, IR and UV-vis spectroscopy. The structures of the complexes were further confirmed by single crystal X-ray structure determination. All compounds are mononuclear copper(II) complexes. The Cu atoms in the complexes are coordinated by two imino N and two phenolate O atoms from two LH ligands, forming square planar coordination. The compounds were assayed for their antimicrobial activities.

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Synthesis, Structure and Fluorescence Properties of a Trinuclear Zn(II) Complex with N,N,O-donor Schiff Base Ligands and Bridging Acetates

Zeitschrift für Naturforschung B ◽

10.1515/znb-2009-0408 ◽

2009 ◽

Vol 64 (4) ◽

pp. 403-408 ◽

Cited By ~ 15

Author(s):

Shyamapada Shit ◽

Joy Chakraborty ◽

Brajagopal Samanta ◽

Georgina M. Rosair ◽

Samiran Mitra

Keyword(s):

Schiff Base ◽

Schiff Base Ligand ◽

Fluorescence Properties ◽

Schiff Base Ligands ◽

Thermal Methods ◽

Metal Centers ◽

X Ray ◽

Octahedral Environment ◽

Distorted Octahedral ◽

Ft Ir

A new centrosymmetric trinuclear Zn(II) complex [Zn3L2(CH3COO)4] (1) has been synthesized by the reaction of Zn(CH3COO)2 · 2H2O with a tridentate N,N,O-donor Schiff base ligand HL [C5H4NC(CH3)=NC6H4(OH)] and systematically characterized by elemental analysis, FT-IR, UV/Vis and thermal methods. Single crystal X-ray structure analysis reveals that three Zn(II) centers are in two different coordination environments. Two terminal Zn(II) centers adopt a distorted squarepyramidal geometry leaving the central Zn(II) in a distorted octahedral environment. Two adjacent metal centers are connected through single μ2-phenolato as well as double μ-acetato-O,O´ syn-syn bridges. Fluorescence properties of the complex as compared to the ligand indicate that the former can serve as a potential photoactive material.

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