Quantitative Insights into the Crystal Structures of Nitro Derivatives of Ethyl (2E)-2-cyano-3-phenylprop-2-enoate: Inputs from X-Ray Diffraction, DFT Calculations and Hirshfeld Surface Analysis

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.

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Assembly and weak interactions in the crystal structure of 2-amino-4-(3-bromophenyl)-1,3,5-triazinobenzimidazolium chloride studied by X-ray diffraction, vibrational spectroscopy, Hirshfeld surface analysis and DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.11.054 ◽

2019 ◽

Vol 1179 ◽

pp. 678-684 ◽

Cited By ~ 1

Author(s):

S. Hassen ◽

H. Chebbi ◽

M.F. Zid ◽

Y. Arfaoui

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Surface Analysis ◽

Vibrational Spectroscopy ◽

Weak Interactions ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

X Ray

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

New Journal of Chemistry ◽

10.1039/d0nj02931a ◽

2020 ◽

Vol 44 (34) ◽

pp. 14592-14603 ◽

Cited By ~ 2

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.

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Synthesis, X-ray diffraction and Hirshfeld surface analysis of two new hybrid dihydrate compounds: (C6H22N4)[SnCl6]Cl2·2H2O and (C8H24N4)[SnCl6]Cl2·2H2O

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989018001044 ◽

2018 ◽

Vol 74 (2) ◽

pp. 206-211

Author(s):

Rafika Bouchene ◽

Zohir Lecheheb ◽

Ratiba Belhouas ◽

Sofiane Bouacida

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Three Dimensional ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Water Molecules ◽

X Ray Diffraction ◽

Inorganic Hybrid ◽

X Ray ◽

Hybrid Compounds

Two new organic–inorganic hybrid compounds, triethylenetetraammonium hexachloridostannate (IV) dichloride dihydrate, (C6H22N4)[SnCl6]Cl2·2H2O, (I), and 1,4-bis(2-ammonioethyl)piperazin-1,4-diium hexachloridostannate (IV) dichloride dihydrate, (C8H24N4)[SnCl6]Cl2·2H2O, (II), have been synthesized from the same starting materials. In each case both the cations and anions are located about inversion centers. Their crystal structures exhibits alternating inorganic and organic stacking sheets in (I) and layers in (II), with Cl− ions and water molecules occupying the space in between. The cohesion of the three-dimensional frameworks are governed by N—H...Cl, N—H...O, C—H...Cl and O—H...Cl hydrogen bonds. Hirshfeld surface analysis of both crystal structures indicates that the H...Cl/Cl...H contacts exert an important influence on the stabilization of the packing.

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Synthesis, crystal structures, Hirshfeld surface analysis and physico-chemical characterization of two new ZnII and CdII halidometallates

Journal of Materials Science Materials in Electronics ◽

10.1007/s10854-021-05747-3 ◽

2021 ◽

Author(s):

Ali Rayes ◽

Manel Moncer ◽

Irene Ara ◽

Necmi Dege ◽

Brahim Ayed

Keyword(s):

Single Crystal ◽

Crystal Structures ◽

Surface Analysis ◽

Chemical Characterization ◽

Chair Conformation ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Spectroscopic Techniques ◽

X Ray Diffraction ◽

X Ray

Abstract Two new organic–inorganic hybrid materials, based on 1,3-CycloHexaneBis-(Methyl Amine), abbreviated CHBMA, namely (H2CHBMA)ZnCl4·2H2O (CP1) and (H2CHBMA)CdI4·2H2O (CP2), have been synthesized under mild conditions in acidic media and characterized by single-crystal X-ray diffraction, spectroscopic techniques (13C NMR, FTIR, RAMAN) and thermal analysis. The crystal structures of the two compounds were solved by single-crystal X-ray diffraction methods. Both compounds show a 3-dimensional supramolecular structure directed by various interactions between tetrahalidometallate anions (ZnCl42−, CdI42−), water molecule and organic cations (H2CHBMA)2+. For both compounds, the cyclohexane ring of the template cation is in a chair conformation with the methylammonium substituent in the equatorial positions and the two terminal ammonium groups in a cis conformation but with two different orientations (upward for CP1 and downward for CP2) which influences the supramolecular architecture of the two structures. Hirshfeld surface analysis and the associated two-dimensional finger print plots were used to explore and quantify the intermolecular interactions in the crystals.

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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 ◽

10.3390/cryst10050369 ◽

2020 ◽

Vol 10 (5) ◽

pp. 369 ◽

Cited By ~ 2

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.

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Tuning the crystal structures of metal-tetraphenylporphines via a magnetic field

New Journal of Chemistry ◽

10.1039/c8nj01882k ◽

2018 ◽

Vol 42 (15) ◽

pp. 12570-12575 ◽

Cited By ~ 3

Author(s):

Chen Chen ◽

Xiao-Tong He ◽

Dan-Li Hong ◽

Jing-Wen Wang ◽

Yang-Hui Luo ◽

...

Keyword(s):

Magnetic Field ◽

Magnetic Fields ◽

Single Crystal ◽

Single Crystals ◽

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

X Ray

In this work, two new single crystals of copper-tetraphenylporphine (Cu-TPP) (crystals 2 and 3), which were induced by external magnetic fields with strengths of 0.5 and 0.8 T, respectively, have been prepared and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis.

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Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽

10.1039/d1ce01248g ◽

2021 ◽

Author(s):

Marissa K. Melvin ◽

Brian W. Skelton ◽

Paul K. Eggers ◽

Colin L. Raston

Keyword(s):

Transition Metal ◽

Surface Analysis ◽

Coordination Complexes ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Metal Coordination ◽

Metal Carboxylate ◽

X Ray Diffraction ◽

X Ray ◽

Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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