scholarly journals Deciphering the Structural Characterization, Hirshfeld Surface Analysis, Raman Studies, and Temperature-Dependent Magnetodielectric Properties of BiMn2O5

2021 ◽  
Vol 7 (5) ◽  
pp. 68
Author(s):  
Houda Felhi ◽  
Mourad Smari ◽  
Saber Mansouri ◽  
Jalel Massoudi ◽  
Essebti Dhahri
Keyword(s):  
Surface Analysis ◽  
Magnetic Measurements ◽  
Orthorhombic Phase ◽  
Jump Process ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Temperature Dependent ◽  
Model Calculations ◽  
Magnetodielectric Effect ◽  
Good Agreement

We investigate the structural, Hirshfeld surface, magnetic, and magnetodielectric properties of BiMn2O5. The sample can be indexed with an orthorhombic phase associated with space group Pbam, with crystallographic parameters a = 7.54946 Å, b = 8.54962 Å and c = 5.753627 Å. The Hirshfeld surface analysis, associated with 2D fingerprint plots, was used to visualize and explore the significant intermolecular interactions in the crystal structure quantitatively. The Raman spectra, measured from 6 to 300 K in a frequency range between 250 and 750 cm−1, exhibit good agreement between the SHELL model calculations and the experimental measurement of the proximity of the phonon frequencies for our sample. Furthermore, magnetic measurements show that BiMn2O5 becomes antiferromagnetic below the Néel temperature (TN)—the temperature above which an antiferromagnetic material becomes paramagnetic (TN = 31 K). The relaxation at intermediate temperatures (200–300 K) can be attributed to the polar jump process at two charge transfer sites between the Mn3+ and Mn4+ ions, which, in combination with the special arrangement of the Mn3+/Mn4+ ions, is likely to produce the strong intrinsic magnetodielectric effect (MD) in the same temperature range.

scholarly journals Crystal structure of 2-oxo-2H-chromen-3-yl 4-chlorobenzoate and Hirshfeld surface analysis

2017 ◽  
Vol 73 (1) ◽  
pp. 45-47 ◽  
Author(s):  
Eric Ziki ◽  
Siaka Sosso ◽  
Frédérica Mansilla-Koblavi ◽  
Abdoulaye Djandé ◽  
Rita Kakou-Yao
Keyword(s):  
Dihedral Angle ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Supramolecular Interactions ◽  
Maximum Deviation ◽  
Chemical Calculation ◽  
Compound C ◽  
Good Agreement

In the title compound, C16H9ClO4the dihedral angle between the coumarin ring system [maximum deviation = 0.023 (1) Å] and the benzene ring is 73.95 (8)°. In the crystal, π–π interactions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95 (8)°]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

2019 ◽  
Vol 75 (12) ◽  
pp. 1880-1883 ◽  
Author(s):  
Said Daoui ◽  
Emine Berrin Çınar ◽  
Fouad El Kalai ◽  
Rafik Saddik ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Thiophene Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Pyridazine Ring ◽  
Ring Motif ◽  
Good Agreement

In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into dimers with an R 2 2(8) ring motif. The dimers are linked by C—H...O interactions, forming layers parallel to the bc plane. The theoretical geometric parameters are in good agreement with XRD results. The intermolecular interactions were investigated using a Hirshfeld surface analysis and two-dimensional fingerprint plots. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H...H (39.7%), C...H/H...C (17.3%) and O...H/H...O (16.8%) contacts.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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