Electrochemical, vibrational, optical and Hirshfeld surface studies of 3D- bis[di(1,10-phenanthrolinium) (1,10-phenanthroline)] hexacyanoferrate ethanol trihydrate

2022 ◽  
pp. 132320
Author(s):  
W. Selmi ◽  
N. Hosni ◽  
M. Marchivie ◽  
J. Ben Naceur ◽  
H. Maghraoui-Meherzi ◽  
...  
Keyword(s):  
Hirshfeld Surface ◽  
Surface Studies

scholarly journals N-(4-Acetylphenyl)-N′-(4-fluorophenyl)urea

IUCrData ◽  
2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Gamze Ordu ◽  
Hayrettin Gezegen ◽  
Mehmet Akkurt
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Surface Studies ◽  
Compound C ◽  
Dimensional Network ◽  
Ring Motif

In the title compound, C15H13FN2O2, the fluorophenyl and 4-acetylphenyl rings are twisted from each other by a dihedral angle of 11.6 (2)°. In the crystal, molecules are packed into layers parallel to (010). Each layer contains the molecules linked by a pair of strong N—H...O hydrogen bonds, with an R 2 2(14) ring motif, while strong C—H...F hydrogen bonds forming R 4 2(26) ring motifs connect molecules into a two-dimensional network. The intermolecular interactions have been investigated using Hirshfeld surface studies and two-dimensional fingerprint plots.

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.

Synthesis, crystal structure, Hirshfeld surface studies and frontier orbitals analysis of 4-(1-benzofuran-2-yl)-2-methyl-6-phenylpyrimidine

2017 ◽  
Vol 9-10 ◽  
pp. 143-151 ◽  
Author(s):  
G. Krishnaswamy ◽  
P. Krishna Murthy ◽  
P.A. Suchetan ◽  
Nivedita R Desai ◽  
D.B. Aruna Kumar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surface ◽  
Frontier Orbitals ◽  
Surface Studies ◽  
Frontier Orbitals Analysis
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