X-ray characterization, spectroscopic, DFT calculations and Hirshfeld surface analysis of two 3-D supramolecular mononuclear zinc(II) and trinuclear copper(II) complexes

Polyhedron ◽  
2019 ◽  
Vol 158 ◽  
pp. 102-116 ◽  
Author(s):  
Ling Zhou ◽  
Qi Hu ◽  
Lan-Qin Chai ◽  
Kuan-Hao Mao ◽  
Hong-Song Zhang
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

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.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1009-1023 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Alfonso Castiñeiras ◽  
Piotr Garczarek ◽  
Antonio Bauzá ◽  
Arnold L. Rheingold ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Ions ◽  
Surface Analysis ◽  
Transition Metal Ions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Thiosemicarbazone Complexes

Herein we report the synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of seven complexes of transition metal ions with pyridine-based thiosemicarbazone ligands.

scholarly journals Relevant π-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (21) ◽  
pp. 3567-3578 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Khawaja Ansar Yasin ◽  
Shahid Aziz ◽  
Saba Urooge Khan ◽  
Muhammad Nawaz Tahir ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Triazole Derivatives ◽  
Self Assembled

We report the synthesis and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. The compounds form self-assembled dimers in the solid state establishing two symmetrically equivalent O⋯π-hole interactions.

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.

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand

CrystEngComm ◽  
2016 ◽  
Vol 18 (24) ◽  
pp. 4587-4596 ◽  
Author(s):  
Farhad Akbari Afkhami ◽  
Ali Akbar Khandar ◽  
Ghodrat Mahmoudi ◽  
Waldemar Maniukiewicz ◽  
Janusz Lipkowski ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

CrystEngComm ◽  
2016 ◽  
Vol 18 (1) ◽  
pp. 102-112 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Antonio Bauzá ◽  
Antonio Rodríguez-Diéguez ◽  
Piotr Garczarek ◽  
Werner Kaminsky ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray

Five Zn(ii) complexes based on a N4O core carbohydrazone ligand have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

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