Synthesis, crystal structure, theoretical calculations, and electrochemical and biological studies of polymeric (N,N,N′,N′-tetramethylethylenediamine)bis(thiocyanato-κN)copper(II), [Cu(tmeda)(NCS)2]n

Polyhedron ◽  
2015 ◽  
Vol 90 ◽  
pp. 252-257 ◽  
Author(s):  
Arturo Espinosa ◽  
Manzar Sohail ◽  
Mehwish Habib ◽  
Komal Naveed ◽  
Muhammad Saleem ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Theoretical Calculations ◽  
Biological Studies

scholarly journals Etude par résonance magnétique nucléaire de composés organiques contenant des chalcogènes. II. L'éther de diphényle et ses analogues soufré, sélénié et telluré

1979 ◽  
Vol 57 (22) ◽  
pp. 2967-2970 ◽  
Author(s):  
Gabriel Llabrès ◽  
Marcel Baiwir ◽  
Léon Christiaens ◽  
Jean-Louis Piette
Keyword(s):  
Crystal Structure ◽  
Theoretical Calculations ◽  
Heavy Atom ◽  
Mesomeric Effect ◽  
Heavy Atom Effect ◽  
Inductive Effects ◽  
Structure Determinations ◽  
Résonance Magnétique ◽  
Atom Effect ◽  
Good Agreement

The 1Hmr study of the title compounds has revealed a screw conformation, with defined interconversion processes, in good agreement with crystal structure determinations and theoretical calculations. The mesomeric effect of the heteroatom is smaller than in the anisole series, due to steric inhibitions.The 13Cmr enhances, to some extent, these conclusions. In the case of Te compounds, a heavy atom effect adds to the classical mesomeric and inductive effects to account for the experimental observations.

Ruthenium(ii) and palladium(ii) homo- and heterobimetallic complexes: synthesis, crystal structures, theoretical calculations and biological studies

2019 ◽  
Vol 48 (42) ◽  
pp. 15869-15887 ◽  
Author(s):  
Banafshe Askari ◽  
Hadi Amiri Rudbari ◽  
Nicola Micale ◽  
Tanja Schirmeister ◽  
Thomas Efferth ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Proliferative Activity ◽  
Theoretical Calculations ◽  
Coordination Modes ◽  
Heterobimetallic Complexes ◽  
Biological Studies

Four Ru–Pd heterobimetallic complexes, each one in two different coordination modes (NNSS and NS) were prepared of dialkyldithiooxamidate ligands. All stable NS complexes showed anti-proliferative activity.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane

2020 ◽  
Vol 76 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Zhiyong Sun ◽  
Yajun Ma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C5H8N8) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m ) of BATZM was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 211.19 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m , HT – H 298.15K and ST – S 298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s−1) and detonation pressure (25.72 ± 0.03 GPa) than TNT.

Crystal structure, luminescence properties and biological studies of a novel polymeric cadmiumII compound: [Cd(Clphtpy)(NCS)(NO3)]n

2013 ◽  
Vol 12 (4) ◽  
pp. 349-360 ◽  
Author(s):  
Lotfali Saghatforoush ◽  
Hadi Amiri Rudbari ◽  
Francesco Nicolò ◽  
Parvin Asgari ◽  
Firoozeh Chalabian ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Luminescence Properties ◽  
Biological Studies
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