13 Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer

In this study, a new monoclinic polymorph (space group C2/c) of 2,2′-methylenebis(isoindoline-1,3-dione), C17H10N2O4, is reported and compared to the previously reported triclinic polymorph (space group P\overline{1}). Similarly, both polymorphs consist of a unique molecule in the asymmetric unit (Z′ = 1). The molecular conformations of the two polymorphs are very similar, as shown by the r.m.s. deviation of 0.368 Å (excluding all H atoms). The intermolecular interactions of both polymorphs are described along with the Hirshfeld surface analysis, and the lattice energies are calculated.

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Comparison of computationally cheap methods for providing insight into the crystal packing of highly bromomethylated azobenzenes

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229618015309 ◽

2018 ◽

Vol 74 (12) ◽

pp. 1692-1702

Author(s):

Christophe M. L. Vande Velde ◽

Matthias Zeller ◽

Vladimir A. Azov

Keyword(s):

Surface Analysis ◽

Crystal Packing ◽

Geometric Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Lattice Energies ◽

Insight Into

For five bromomethylated azobenzenes, namely (E)-[4-(bromomethyl)phenyl][4-(dibromomethyl)phenyl]diazene, C14H11Br3N2, (E)-1,2-bis[4-(dibromomethyl)phenyl]diazene, C14H10Br4N2, (E)-[3-(bromomethyl)phenyl][3-(dibromomethyl)phenyl]diazene, C14H11Br3N2, (E)-[3-(dibromomethyl)phenyl][3-(tribromomethyl)phenyl]diazene, C14H10Br4N2, and (E)-1,2-bis[3-(dibromomethyl)phenyl]diazene, C14H9Br5N2, the computationally cheap CLP PIXEL approach and CrystalExplorer were used for calculating lattice energies and performing Hirshfeld surface analysis via the enrichment ratios of atomic contacts. The procedures and caveats are discussed in detail. The findings from these tools are contrasted with the results of geometric analysis of the structures. We conclude that an energy-based discussion of the crystal packing provides substantially more insight than one based purely on geometry, as has so long been the custom in crystallography. In addition, we find a surprising shortage of halogen–halogen interactions in these highly bromomethylated compounds.

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Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

Journal of Chemistry and Chemical Sciences ◽

10.29055/jccs/580 ◽

2018 ◽

Vol 8 (2) ◽

pp. 250-258

Author(s):

B. N. Lakshminarayana ◽

T. N. Mahadeva Prasad ◽

N. R. Sreenatha ◽

D. P. Ganesha ◽

B. K. Manuprasad ◽

...

Keyword(s):

Molecular Docking ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis

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Crystal structure, characterization, Hirshfeld surface analysis and DFT studies of two [propane 3-bromo-1-(triphenyl phosphonium)] cations containing bromide (I) and tribromide (II) anions: The anion (II) as a new brominating agent for unsaturated compounds

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.05.127 ◽

2019 ◽

Vol 1195 ◽

pp. 542-554 ◽

Cited By ~ 1

Author(s):

Seyed Reza Nokhbeh ◽

Mostafa Gholizadeh ◽

Alireza Salimi ◽

Hazel A. Sparkes

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Dft Studies ◽

Unsaturated Compounds ◽

Triphenyl Phosphonium ◽

Phosphonium Cations

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Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2020.113133 ◽

2020 ◽

pp. 113133

Author(s):

Juan J. Piña ◽

Diego M. Gil ◽

Hiram Pérez

Keyword(s):

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Non Covalent Interactions ◽

Covalent Interactions

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2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽

10.1039/d1ce00313e ◽

2021 ◽

Author(s):

Nicoleta Caimac ◽

Elena Melnic ◽

Diana Chisca ◽

Marina S. Fonari

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Surface Analysis ◽

Intermolecular Interactions ◽

Title Compound ◽

Ionic Species ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Asymmetric Unit ◽

Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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