Crystallization-induced dynamic resolution and analysis of the non-covalent interactions in the crystal packing of peptide–biphenyl hybrids

CrystEngComm ◽  
2004 ◽  
Vol 6 (83) ◽  
pp. 512-521 ◽  
Author(s):  
Bernardo Herradón ◽  
Ana Montero ◽  
Enrique Mann ◽  
Miguel A. Maestro
Keyword(s):  
Crystal Packing ◽  
Dynamic Resolution ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Synthesis, structural properties and reactivity of ruthenocene-based pincer Pd(ii) tetrahydroborate

2019 ◽  
Vol 48 (33) ◽  
pp. 12720-12729 ◽  
Author(s):  
Sergey V. Safronov ◽  
Evgenii I. Gutsul ◽  
Igor E. Golub ◽  
Fedor M. Dolgushin ◽  
Yulia V. Nelubina ◽  
...  
Keyword(s):  
Structural Properties ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Active Intermediates ◽  
Covalent Interactions ◽  
Bonded Complexes

Non-covalent interactions determine the structure, crystal packing and reactivity of isolated ruthenocene-based pincer Pd(ii) complexes. Bifurcate dihydrogen-bonded complexes are active intermediates of tetrahydroborate alcoholysis.

Second-order nonlinear optical properties of eight-membered centrosymmetric cyclic borasiloxanes

2019 ◽  
Vol 43 (27) ◽  
pp. 10948-10958
Author(s):  
Mohan Gopalakrishnan ◽  
Thamodharan Viswanathan ◽  
Ezhumalai David ◽  
Krishnan Thirumoorthy ◽  
Nattamai S. P. Bhuvanesh ◽  
...  
Keyword(s):  
Optical Properties ◽  
Silicon Atom ◽  
Nonlinear Optical ◽  
Crystal Packing ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Strong Electron ◽  
Non Covalent Interactions ◽  
Electron Withdrawing Group ◽  
Covalent Interactions

SHG efficiencies of eight-membered centrosymmetric cyclic borasiloxanes arise form distorted silicon atom, strong electron withdrawing group and non-covalent interactions in crystal packing.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

scholarly journals Decoding conformational polymorphism in organic substances

2014 ◽  
Vol 70 (a1) ◽  
pp. C557-C557
Author(s):  
Ahmed Orlando ◽  
Laura Loconte ◽  
Emanuele Ortoleva ◽  
Carlo Gatti ◽  
Leonardo Lo Presti
Keyword(s):  
Molecular Conformation ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
Self Recognition ◽  
Crystallization Conditions ◽  
Polymorphic Forms ◽  
Non Covalent Interactions ◽  
Cohesive Energies ◽  
Covalent Interactions

Different polymorphs have different intensive physical properties and it is still impossible to predict from scratch if a change in the crystallization conditions will result in different crystal structures or not. In this contribution, possible correlations are highlighted among charge density features, molecular conformation and interaction energetics in the two known polymorphic forms of (DTC)[1,2], an isothiazole β-sultamic derivative. A tentative rationale is provided for the relative stability of the two forms on the basis of their different self-recognition patterns. Both polymorphs crystallize in the same P21/n space group and show very different non-covalent networks of weak C-H–X (X = N,O,π) interactions due to the dissimilar conformation of the asymmetric units (ASU). Accurate multi-temperature (100 K ≤ T ≤ 298 K) single-crystal X-Ray diffraction experiments were carried out and the evolution of crystal packing and self-recognition energetics were monitored through periodic quantum-mechanical calculations at fixed geometries. Preliminary results show that dispersive/repulsive and electrostatic non-covalent interactions dominate the crystal packing in both polymorphs. At T=100 K the form A have a tighter packing, as it shows a greater propensity in being involved in H bonds than B (see the Hirshfeld surface fingerprint plots[3] of forms A -left- and B -right- here reported). This reflects in greater density, whereas the estimated DFT cohesive energies of the two forms are similar. DTC has enough molecular flexibility to access various favourable arrangements during the nucleation, as the interconversion between the A and B conformers in the gas phase takes place with a very small activation energy. The possible role of the solvent in favouring either of the two observed conformations is discussed.

scholarly journals Interplay of Halogen and Hydrogen Bonding in a Series of Heteroleptic iron(III) Complexes

2021 ◽  
Author(s):  
Raúl Díaz-Torres ◽  
Jorge Echeverría ◽  
Oliver Loveday ◽  
Phimphaka Harding ◽  
David Harding
Keyword(s):  
Molecular Electrostatic Potential ◽  
Crystal Packing ◽  
Halogen Bonds ◽  
Heteroleptic Complexes ◽  
1D Chain ◽  
Nci Analysis ◽  
Non Covalent Interactions ◽  
Uv Visible ◽  
Hammett Parameter ◽  
Covalent Interactions

<div>The influence of the halogen substituent on crystal packing and redox properties is investigated in a series of heteroleptic complexes [Fe(qsal-X)(dipic)]MeOH (qsal-X = 4-halogen-2-[(8-quinolylimino)methyl]phenolate; dipic = 2,6-pyridinedicarboxylate; X = F 1, Cl 2, Br 3 and I 4).</div><div>Compounds 1 and 2 exhibit triclinic symmetry (P1̅), whereas 3 and 4 crystallise in monoclinic P21/n. The crystal packing shows self-sorting of the ligands with - interactions between the qsal-X ligands and overlap of the dipic ligands to form a 1D chain, that is supported by C-H···O interactions. In 1 and 2, the cross-section of the 1D chain is square, while for 3 and 4, it is rectangular. In the former, the dipic ligands interact through C=O··· interactions, while - interactions are found in 3 and 4. Neighbouring chains are connected via - interactions involving the quinoline rings, but their relative position is driven by the preference of 1 and 2, for C-H···X interactions, whereas 3 and 4 form O···X halogen bonds. The nature and topology of the electron density of these interactions have been investigated using molecular electrostatic potential (MEP) mapping, quantum theory of atoms in molecules (QTAIM) and ‘non-covalent interactions’ (NCI) analysis. UV-Visible experiments show MLCT bands associated with the qsal-X ligands, confirming the structure is stable in solution. Electrochemical studies reveal slight tuning of the Fe3+/Fe2+ redox couple showing a linear relationship between E° and the Hammett parameter σp.</div><div><br></div>

scholarly journals Exploration of Weak Interactions in Penta-Substituted Cyclohexanol: Crystal Structure and DFT study

2021 ◽  
Vol 1 (1) ◽  
pp. 1-11
Author(s):  
Sudipta Pathak ◽  
◽  
Shibashis Halder ◽  
Malay Dolai ◽  
Saugata Konar ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Weak Interactions ◽  
Geometry Optimization ◽  
Solvent Mixture ◽  
Dft Study ◽  
Supramolecular Framework ◽  
X Ray ◽  
Bonding Interaction ◽  
Non Covalent Interactions ◽  
Covalent Interactions

During attempts to produce penta-substituted cyclohexanol involving weak interactions, we have crystallized A [where, A = (1S,2S,3R,4S,6S)-2,6-bis(4-bromrophenyl)-4-hydroxy-4-(pyridin- 2-yl)cyclohexane-1,3-diyl)-bis(pyridin-2-ylmethanone)] in DMF-water (1 : 1) solvent mixture with the P-1 space group. Interestingly, in this class of compound, weak interactions have not been explored elaborately in the literature. Herein, we have investigated various types of weak interactions like π · · · π interaction, C–H · · · π interaction, Br· · · Br interaction and H-bonding interaction. These types of non-covalent interactions attribute to the supramolecular framework in the crystal packing of the studied molecule. In addition, the composition of the organic molecule A is confirmed from Single crystal X-ray structure and then performed the theoretical geometry optimization (DFT study) on it.

Molecular Interactions within the Crystal Packing of Busulfan (DNA Cross-Linking Agent) by Hirshfeld Surface Analysis

2020 ◽  
Vol 10 (3) ◽  
pp. 199-205
Author(s):  
Datla Rajaniverma ◽  
Dasari J. Rao ◽  
Shaikh R. Begum ◽  
Vishnubolta Seetaramaiah ◽  
Yajjala Ramakrishna ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Crystallographic Structure ◽  
Surface Mapping ◽  
Fingerprint Plot ◽  
Theoretical Approaches ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Background: Non-Covalent Interactions (NCIs) play a vital role in the chemical process. Certain Experimental and theoretical approaches provide information about the stronger and weaker interactions. In the present work, we have implemented Hirshfeld charges based surface mapping to find the weaker interactions between the molecules of busulfan. Objective: The main objective of this work is to recognize the non-covalent interactions which are not simply drawn from the experimental and conventional theoretical approach. It aims to provide more insightful information into the crystallographic structure. Methods: In the present work, we have implemented a Hirshfeld surface mapping which incorporates periodic boundary conditions of the crystalline geometry. Each point of the isosurface is defined by two distances i.e. de, the distance from the point to the nearest atom outside to the surface and di, the distance to the nearest atom inside the surface. Also, for precise identification of intermolecular interactions, mapping by normalized contact distance dnorm is also considered. Fingerprint plot di vs de for various types of interactions were also provided. Results: The Hirshfeld surface and fingerprint plot show the very weak H···H interactions in addition to the O···H interactions. This enables the visualization of very weak interactions. Conclusion: This proposed work on Hirschfeld surface analysis accounts for the solidstate environment of the busulfan, crystallographic parameters and packing information. Hence, the interactions obtained for monomer and extended molecular framework in this work are more reliable to study the intermolecular interactions. The 2D finger print plots revealed the predominant O⋅⋅⋅H interactions within the crystal packing. In addition to O⋅⋅⋅H interactions, H⋅⋅⋅H interaction were also identified.

scholarly journals Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt

2018 ◽  
Vol 42 (13) ◽  
pp. 10481-10483 ◽  
Author(s):  
Josef Holub ◽  
Zdeňka Růžičková ◽  
Pavel Hobza ◽  
Jindřich Fanfrlík ◽  
Drahomír Hnyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Covalent Interactions

We have synthesized and crystalized 3-Cl-10-I-nido-7,8,9,11-P2C2B7H7. Quantum chemical calculations have demonstrated that the obtained crystal structure is stabilized by hydrogen, dihydrogen and pnictogen bonds.

scholarly journals Uracil Derivatives for Halogen-Bonded Cocrystals

2021 ◽  
Vol 22 (19) ◽  
pp. 10663
Author(s):  
Mónica Benito ◽  
Yannick Roselló ◽  
Miquel Barceló-Oliver ◽  
Antonio Frontera ◽  
Elies Molins
Keyword(s):  
Self Assembly ◽  
Crystal Packing ◽  
Halogen Bonding ◽  
X Ray Diffraction ◽  
Thermal Methods ◽  
Uracil Derivatives ◽  
Fourier Transformed Infrared Spectroscopy ◽  
Solution Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Among non-covalent interactions, halogen bonding is emerging as a new powerful tool for supramolecular self-assembly. Here, along with a green and effective method, we report three new halogen-bonded cocrystals containing uracil derivatives and 1,2,4,5-tetrafluoro-3,6-diiodobenzene as X-bond donor coformer. These multicomponent solids were prepared both by solvent-drop grinding and solution methods and further characterized by powder and single-crystal X-ray diffraction, Fourier-transformed infrared spectroscopy, and thermal methods (TGA-DSC). In order to study the relative importance of hydrogen versus halogen bonds in the crystal packing, computational methods were applied.

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