Some novel hexa‐coordinated cadmium Schiff base complexes: X‐ray structure, Hirshfeld surface analysis, antimicrobial and thermal analysis

2020 ◽  
Vol 34 (4) ◽  
Author(s):  
S.A. Mousavi ◽  
M. Montazerozohori ◽  
R. Naghiha ◽  
A. Masoudiasl ◽  
S. Mojahedi ◽  
...  
Keyword(s):  
Thermal Analysis ◽  
Schiff Base ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Schiff Base Complexes ◽  
Hirshfeld Surface Analysis ◽  
X Ray

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 Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlormethiazide

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Robert A. Toro ◽  
Analio Dugarte-Dugarte ◽  
Jacco van de Streek ◽  
José Antonio Henao ◽  
José Miguel Delgado ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Electrostatic Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Π Interactions

The structure of racemic (RS)-trichlormethiazide [systematic name: (RS)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide], C8H8Cl3N3O4S2 (RS-TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using DASH [David et al. (2006). J. Appl. Cryst. 39, 910–915.], refined by the Rietveld method with TOPAS-Academic [Coelho (2018). J. Appl. Cryst. 51, 210–218], and optimized using DFT-D calculations. The extended structure consists of head-to-tail dimers connected by π–π interactions which, in turn, are connected by C—Cl...π interactions. They form chains propagating along [101], further connected by N—H...O hydrogen bonds to produce layers parallel to the ac plane that stack along the b-axis direction, connected by additional N—H...O hydrogen bonds. The Hirshfeld surface analysis indicates a major contribution of H...O and H...Cl interactions (32.2 and 21.7%, respectively). Energy framework calculations confirm the major contribution of electrostatic interactions (E elec) to the total energy (E tot). A comparison with the structure of S-TCMZ is also presented.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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