scholarly journals Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23891-23902 ◽  
Author(s):  
Alejandro Di Santo ◽  
Hiram Pérez ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
Rodrigo A. Iglesias ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Luminescence Properties ◽  
X Ray ◽  
Imidazole Derivatives ◽  
Weak Intermolecular Interactions

We report the synthesis, spectroscopy and X-ray crystal structures of four Cd(ii) and Zn(ii) coordination compounds with imidazole derivatives and thiocyanate as co-ligands.

scholarly journals Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (45) ◽  
pp. 19541-19554
Author(s):  
Aamer Saeed ◽  
Asma Khurshid ◽  
Ulrich Flörke ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Complex Network ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Computational Data

Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.

scholarly journals Mononuclear heteroleptic complexes of copper(i) with 5-phenyl-2,2′-bipyridine and triphenylphosphine: crystal structures, Hirshfeld surface analysis and luminescence properties

2016 ◽  
Vol 40 (7) ◽  
pp. 6156-6163 ◽  
Author(s):  
Damir A. Safin ◽  
Christophe M. L. Vande Velde ◽  
Maria G. Babashkina ◽  
Koen Robeyns ◽  
Yaroslav Filinchuk
Keyword(s):  
Excited State ◽  
Solid State ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Luminescence Properties ◽  
Heteroleptic Complexes

The complexes [CuL(PPh3)Hal] (L = 5-phenyl-2,2′-bipyridine, Hal = Cl−, Br−) are emissive in the solid state at 298 K, with maxima at 596 and 610 nm, respectively, due to a (M + Hal)LCT excited state.

scholarly journals Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (34) ◽  
pp. 14592-14603 ◽  
Author(s):  
Murtaza Madni ◽  
Muhammad Naeem Ahmed ◽  
Muhammad Hafeez ◽  
Muhammad Ashfaq ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Π Stacking

Two different π–π stacking modes are described, studied and characterized in the crystal structures of 4,5-dihydropyrazolyl–thiazole–coumarin hybrids, including a partial aliphatic ring.

scholarly journals Crystal structures of [(N,N-dimethylamino)methyl]ferrocene and (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane

2020 ◽  
Vol 76 (9) ◽  
pp. 1437-1441
Author(s):  
Anna Krupp ◽  
Jessica Wegge ◽  
Felix Otte ◽  
Johannes Kleinheider ◽  
Helene Wall ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Substitution Reaction ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Lithium Compound

The title compound [(N,N-dimethylamino)methyl]ferrocene, [Fe(C5H5)(C8H12N)], (1), is an interesting starting material for the synthesis of planar chiral 1,2-disubstituted ferrocenes, as demonstrated by the preparation of (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane, [Fe2(C5H5)2(C18H18N2Si)], (2), from the lithiated derivative of 1. The configuration of the lithium compound is unchanged after the substitution reaction and the chirality is preserved in space group P212121. In both compounds, the Cp rings adopt eclipsed conformations. Hirshfeld surface analysis was used to investigate the intermolecular interactions, and showed that H...H (van der Waals) interactions dominate in both structures with contact percentages of 83.9 and 88.4% for 1 and 2, respectively.

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.

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