scholarly journals Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic characterization of the non-centrosymmetric coordination compound bis(4-fluoroaniline)dichloridozincate

2017 ◽  
Vol 1138 ◽  
pp. 71-80 ◽  
Author(s):  
M. Ben Nasr ◽  
S. Soudani ◽  
F. Lefebvre ◽  
C. Jelsch ◽  
C. Ben Nasr
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Coordination Compound ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Crystal structure and Hirshfeld surface analysis of lapachol acetate 80 years after its first synthesis

2019 ◽  
Vol 75 (9) ◽  
pp. 1362-1366
Author(s):  
Miguel A. Martínez-Cabrera ◽  
Mario A. Macías ◽  
Francisco Ferreira ◽  
Enrique Pandolfi ◽  
Javier Barúa ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Molecular Conformation ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
High Yield ◽  
First Time

Lapachol acetate [systematic name: 3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl acetate], C17H16O4, was prepared using a modified high-yield procedure and its crystal structure is reported for the first time 80 years after its first synthesis. The full spectroscopic characterization of the molecule is reported. The molecular conformation shows little difference with other lapachol derivatives and lapachol itself. The packing is directed by intermolecular π–π and C—H...O interactions, as described by Hirshfeld surface analysis. The former interactions make the largest contributions to the total packing energy in a ratio of 2:1 with respect to the latter.

scholarly journals Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C6H8Cl2N2)2[Cd3Cl10]·6H2O

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 553
Author(s):  
Sabrine Hermi ◽  
Mohammed G. Althobaiti ◽  
Abdullah A. Alotaibi ◽  
Abdulhadi H. Almarri ◽  
Wataru Fujita ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Energy Gap ◽  
Crystal Packing ◽  
Chemical Characterization ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dta Analysis

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.

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