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.

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.

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 Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

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

scholarly journals Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

2018 ◽  
Vol 74 (5) ◽  
pp. 600-606 ◽  
Author(s):  
Saikat Kumar Seth
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Building Blocks ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
X Ray Crystallography ◽  
Π Stacking ◽  
Coii Complex

A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN 1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand. X-ray crystallography reveals that the solid-state structure of the title complex exhibits both C—H...Cl and π–π stacking interactions in building supramolecular assemblies. Indeed, the molecules are linked by C—H...Cl interactions into a two-dimensional framework, with finite zero-dimensional dimeric units as building blocks, whereas π–π stacking plays a crucial role in building a supramolecular layered network. An exhaustive investigation of the diverse intermolecular interactions via Hirshfeld surface analysis enables contributions to the crystal packing of the title complex to be quantified. The fingerprint plots associated with the Hirshfeld surface clearly display each significant interaction involved in the structure, by quantifying them in an effective visual manner.

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