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

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.

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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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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

New Journal of Chemistry ◽

10.1039/d0nj03958f ◽

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.

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Strong hydrogen bonded supramolecular architecture in a crystal of the {3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl] propyl} diethylamine cation with the hydrogen bonded chloride hydrate anion (halides) assembly: X-ray structure, DFT calculations, Hirshfeld surface analysis

Journal of Structural Chemistry ◽

10.1134/s0022476617020123 ◽

2017 ◽

Vol 58 (2) ◽

pp. 304-314 ◽

Cited By ~ 1

Author(s):

G. Yakalı ◽

S. E. Öztürk ◽

M. Aygün

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Supramolecular Architecture ◽

X Ray ◽

Chloride Hydrate ◽

Hydrogen Bonded

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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 ◽

10.1039/c5ce02371h ◽

2016 ◽

Vol 18 (6) ◽

pp. 1009-1023 ◽

Cited By ~ 19

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.

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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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