Tuning the crystal structures of metal-tetraphenylporphines via a magnetic field

2018 ◽  
Vol 42 (15) ◽  
pp. 12570-12575 ◽  
Author(s):  
Chen Chen ◽  
Xiao-Tong He ◽  
Dan-Li Hong ◽  
Jing-Wen Wang ◽  
Yang-Hui Luo ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Magnetic Fields ◽  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray

In this work, two new single crystals of copper-tetraphenylporphine (Cu-TPP) (crystals 2 and 3), which were induced by external magnetic fields with strengths of 0.5 and 0.8 T, respectively, have been prepared and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis.

scholarly journals Synthesis, crystal structures, Hirshfeld surface analysis and physico-chemical characterization of two new ZnII and CdII halidometallates

2021 ◽  
Author(s):  
Ali Rayes ◽  
Manel Moncer ◽  
Irene Ara ◽  
Necmi Dege ◽  
Brahim Ayed
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Chemical Characterization ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
X Ray

Abstract Two new organic–inorganic hybrid materials, based on 1,3-CycloHexaneBis-(Methyl Amine), abbreviated CHBMA, namely (H2CHBMA)ZnCl4·2H2O (CP1) and (H2CHBMA)CdI4·2H2O (CP2), have been synthesized under mild conditions in acidic media and characterized by single-crystal X-ray diffraction, spectroscopic techniques (13C NMR, FTIR, RAMAN) and thermal analysis. The crystal structures of the two compounds were solved by single-crystal X-ray diffraction methods. Both compounds show a 3-dimensional supramolecular structure directed by various interactions between tetrahalidometallate anions (ZnCl42−, CdI42−), water molecule and organic cations (H2CHBMA)2+. For both compounds, the cyclohexane ring of the template cation is in a chair conformation with the methylammonium substituent in the equatorial positions and the two terminal ammonium groups in a cis conformation but with two different orientations (upward for CP1 and downward for CP2) which influences the supramolecular architecture of the two structures. Hirshfeld surface analysis and the associated two-dimensional finger print plots were used to explore and quantify the intermolecular interactions in the crystals.

scholarly journals Modeling of magneto-conductivity of bismuth selenide: a topological insulator

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Yogesh Kumar ◽  
Rabia Sultana ◽  
Prince Sharma ◽  
V. P. S. Awana
Keyword(s):  
Magnetic Field ◽  
Magnetic Fields ◽  
Single Crystal ◽  
Single Crystals ◽  
X Ray Diffraction ◽  
Field Range ◽  
X Ray ◽  
Bulk Carriers ◽  
Different Temperatures

AbstractWe report the magneto-conductivity analysis of Bi2Se3 single crystal at different temperatures in a magnetic field range of ± 14 T. The single crystals are grown by the self-flux method and characterized through X-ray diffraction, Scanning Electron Microscopy, and Raman Spectroscopy. The single crystals show magnetoresistance (MR%) of around 380% at a magnetic field of 14 T and a temperature of 5 K. The Hikami–Larkin–Nagaoka (HLN) equation has been used to fit the magneto-conductivity (MC) data. However, the HLN fitted curve deviates at higher magnetic fields above 1 T, suggesting that the role of surface-driven conductivity suppresses with an increasing magnetic field. This article proposes a speculative model comprising of surface-driven HLN and added quantum diffusive and bulk carriers-driven classical terms. The model successfully explains the MC of the Bi2Se3 single crystal at various temperatures (5–200 K) and applied magnetic fields (up to 14 T).

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.

Weak hydrogen and dihydrogen bonds instead of strong N–H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7638-7648 ◽  
Author(s):  
Magdalena Owczarek ◽  
Irena Majerz ◽  
Ryszard Jakubas
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Calculations ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Surface Studies ◽  
X Ray ◽  
Dihydrogen Bonds

Experimental (single-crystal X-ray diffraction) and theoretical (AIM, DFT, NBO, Hirshfeld surface) studies have been performed to elucidate intermolecular interactions of anhydrous C8H16N4O2 and its monohydrated analog.

scholarly journals Synthesis, X-ray diffraction and Hirshfeld surface analysis of two new hybrid dihydrate compounds: (C6H22N4)[SnCl6]Cl2·2H2O and (C8H24N4)[SnCl6]Cl2·2H2O

2018 ◽  
Vol 74 (2) ◽  
pp. 206-211
Author(s):  
Rafika Bouchene ◽  
Zohir Lecheheb ◽  
Ratiba Belhouas ◽  
Sofiane Bouacida
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Inorganic Hybrid ◽  
X Ray ◽  
Hybrid Compounds

Two new organic–inorganic hybrid compounds, triethylenetetraammonium hexachloridostannate (IV) dichloride dihydrate, (C6H22N4)[SnCl6]Cl2·2H2O, (I), and 1,4-bis(2-ammonioethyl)piperazin-1,4-diium hexachloridostannate (IV) dichloride dihydrate, (C8H24N4)[SnCl6]Cl2·2H2O, (II), have been synthesized from the same starting materials. In each case both the cations and anions are located about inversion centers. Their crystal structures exhibits alternating inorganic and organic stacking sheets in (I) and layers in (II), with Cl− ions and water molecules occupying the space in between. The cohesion of the three-dimensional frameworks are governed by N—H...Cl, N—H...O, C—H...Cl and O—H...Cl hydrogen bonds. Hirshfeld surface analysis of both crystal structures indicates that the H...Cl/Cl...H contacts exert an important influence on the stabilization of the packing.

scholarly journals Synthesis, Spectral Characterization, Crystal Structure, Thermal Studies and Hirshfeld Surface Analysis of Novel Dichlorodi-(E)-N′-(4-methoxybenzylidene)benzohydrazide Manganese(II) Complex

2020 ◽  
Vol 32 (9) ◽  
pp. 2213-2221
Author(s):  
G. KAVITHA ◽  
M. UTHAYAKUMAR ◽  
VANDANA SHINDE ◽  
T. CHANDRASEKARAN ◽  
M. SURESH
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Thermal Studies ◽  
Hirshfeld Surface ◽  
Octahedral Geometry ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Uv Visible ◽  
Complex Crystal

A novel dichlorodi(E)-N′-(4-methoxybenzylidene)benzohydrazide manganese(II) (ENMB-Mn) complex has been successfully synthesized using (E)-N′-(4-methoxybenzylidene)benzohydrazide (ENMB) as ligand. The structure of the ENMB-Mn complex was studied by single crystal X-ray diffraction, UV-Visible, FTIR, thermogravimetric analysis (TGA) and Hirshfeld surface analysis. Results of single crystal X-ray diffraction found that the structure of ENMB-Mn complex crystal is triclinic with space group P-1 and lattice parameters of unit cell a, b and c values were 7.1900 Å, 8.9094 Å and 11.8130 Å, respectively. The structure of ENMB-Mn complex clearly indicates complete octahedral geometry [Mn(ENMB)2Cl2] with manganese(II) ion, where the ENMB and chlorine atoms ratio is 1:2:2, respectively. Further, the molecular properties like Hirshfeld surface analysis mapping are reported.

scholarly journals Intramolecular sp2-sp3 Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 369 ◽  
Author(s):  
Alexey V. Kletskov ◽  
Diego M. Gil ◽  
Antonio Frontera ◽  
Vladimir P. Zaytsev ◽  
Natalia L. Merkulova ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Surface Analysis ◽  
Noncovalent Interactions ◽  
Xrd Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray

In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these compounds, focusing on C–H···π and C–H···O H-bonding interactions. These noncovalent contacts have been characterized energetically by using DFT calculations and also by Hirshfeld surface analysis. In addition, the supramolecular assemblies have been characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP) calculations. The XRD analysis revealed a never before observed feature of the crystalline structure of some molecules: symmetrically substituted 1,3,5-triazacyclohexanes possess two chemically identical sulfonamide nitrogen atoms in different sp2 and sp3-hybridizations.

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