“Useless Channels” in a Molecular Crystal Formed via F···F and F···π Halogen Bonds

2022 ◽  
Author(s):  
Mengling Wu ◽  
Ming Li ◽  
Liangqian Yuan ◽  
Fangfang Pan
Keyword(s):  
Molecular Crystal ◽  
Halogen Bonds

Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

2009 ◽  
Vol 15 (31) ◽  
pp. 7554-7568 ◽  
Author(s):  
Guillermo Mínguez Espallargas ◽  
Fiorenzo Zordan ◽  
Luis Arroyo Marín ◽  
Harry Adams ◽  
Kenneth Shankland ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Halogen Bonds

Advancing the use of Voronoi–Dirichlet polyhedra to describe interactions in organic molecular crystal structures by the example of galunisertib polymorphs

CrystEngComm ◽  
2021 ◽  
Author(s):  
Viktor N. Serezhkin ◽  
Anton V. Savchenkov
Keyword(s):  
Crystal Structures ◽  
Molecular Crystal ◽  
Noncovalent Interactions ◽  
Organic Molecular Crystal ◽  
Universal Approach ◽  
Structure Properties

The universal approach for studying structure/properties relationships shows that every polymorph of galunisertib is characterized with unique noncovalent interactions.

A Robust, Porous and Solution-Processable Molecular Crystal Containing Multiple Donor-Acceptor Units

2019 ◽  
Author(s):  
Shengxian Cheng ◽  
Xiaoxia Ma, ◽  
Yonghe He ◽  
Jun He ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Molecular Crystal ◽  
Bulk Sample ◽  
Intermolecular Forces ◽  
Close Packing ◽  
Molecular Solids ◽  
Molecular Scaffold ◽  
Excellent Thermal Stability ◽  
Crystalline Order ◽  
Donor Acceptor ◽  
Open Packing

We report a curious porous molecular crystal that is devoid of the common traits of related systems. Namely, the molecule does not rely on directional hydrogen bonds to enforce open packing; and it offers neither large concave faces (i.e., high internal free volume) to frustrate close packing, nor any inherently built-in cavity like in the class of organic cages. Instead, the permanent porosity (as unveiled by the X-ray crystal structure and CO<sub>2</sub> sorption studies) arises from the strong push-pull units built into a Sierpinski-like molecule that features four symmetrically backfolded (<b>SBF</b>) side arms. Each side arm consists of the 1,1,4,4-tetracyanobuta-1,3-diene acceptor (TCBD) coupled with the dimethylaminophenyl donor, which is conveniently installed by a cycloaddition-retroelectrocyclization (CA-RE) reaction. Unlike the poor/fragile crystalline order of many porous molecular solids, the molecule here readily crystallizes and the crystalline phase can be easily deposited into thin films from solutions. Moreover, both the bulk sample and thin film exhibit excellent thermal stability with the porous crystalline order maintained even at 200 °C. The intermolecular forces underlying this robust porous molecular crystal likely include the strong dipole interactions and the multiple C···N and C···O short contacts afforded by the strongly donating and accepting groups integrated within the rigid molecular scaffold.

Abrupt spin crossover in iron(iii) complexes with aromatic anions

2019 ◽  
Vol 48 (41) ◽  
pp. 15515-15520 ◽  
Author(s):  
Sharon E. Lazaro ◽  
Adil Alkaş ◽  
Seok J. Lee ◽  
Shane G. Telfer ◽  
Keith S. Murray ◽  
...  
Keyword(s):  
Transition Temperature ◽  
Spin Crossover ◽  
Spin Transition ◽  
Halogen Bonds ◽  
Aromatic Anions

Two iron(iii) complexes, [Fe(qsal-X)2]OTs·nH2O, are found to exhibit abrupt spin crossover with the spin transition temperature substituent dependent, and X⋯O halogen bonds linking the spin centres.

Synthesis, molecular, crystal and electronic structure of [(C6H6)RuCl2(picoline)]

Polyhedron ◽  
2006 ◽  
Vol 25 (13) ◽  
pp. 2519-2524 ◽  
Author(s):  
J.G. Małecki ◽  
M. Jaworska ◽  
R. Kruszynski
Keyword(s):  
Electronic Structure ◽  
Molecular Crystal ◽  
Crystal And Electronic Structure

Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems

2021 ◽  
Vol 1198 ◽  
pp. 113182
Author(s):  
Han Wu ◽  
Yunxiang Lu ◽  
Changjun Peng ◽  
Zhijian Xu ◽  
Honglai Liu
Keyword(s):  
Theoretical Study ◽  
Halogen Bonds ◽  
Module Systems

Characterization of orthogonal hydrogen and halogen bonds in thiobarbituric acid complexes with halogen molecules (X =  I 2 , Br 2 , and Cl 2 ): Structural and spectroscopic study

2021 ◽  
Author(s):  
Abeer M. Alosaimi ◽  
Abdulrahman S. Aljehani ◽  
Mohamed M. Ibrahim ◽  
Hamdy S. El‐Sheshtawy ◽  
Tariq Altalhi
Keyword(s):  
Spectroscopic Study ◽  
Thiobarbituric Acid ◽  
Halogen Bonds

scholarly journals Convenient Access to Functionalized Non-Symmetrical Atropisomeric 4,4′-Bipyridines

Compounds ◽  
2021 ◽  
Vol 1 (2) ◽  
pp. 58-74
Author(s):  
Emmanuel Aubert ◽  
Emmanuel Wenger ◽  
Paola Peluso ◽  
Victor Mamane
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Medicinal Chemistry ◽  
Crystal Packing ◽  
Cross Coupling ◽  
Coupling Reactions ◽  
Halogen Bonds ◽  
Cross Coupling Reactions ◽  
Cyano Groups ◽  
Post Functionalization

Non-symmetrical chiral 4,4′-bipyridines have recently found interest in organocatalysis and medicinal chemistry. In this regard, the development of efficient methods for their synthesis is highly desirable. Herein, a series of non-symmetrical atropisomeric polyhalogenated 4,4′-bipyridines were prepared and further functionalized by using cross-coupling reactions. The desymmetrization step is based on the N-oxidation of one of the two pyridine rings of the 4,4′-bipyridine skeleton. The main advantage of this methodology is the possible post-functionalization of the pyridine N-oxide, allowing selective introduction of chlorine, bromine or cyano groups in 2- and 2′-postions of the chiral atropisomeric 4,4′-bipyridines. The crystal packing in the solid state of some newly prepared derivatives was analyzed and revealed the importance of halogen bonds in intermolecular interactions.

In situ nanoscale visualization of solvent effects on molecular crystal surfaces

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mikkel Herzberg ◽  
Anders Støttrup Larsen ◽  
Tue Hassenkam ◽  
Anders Østergaard Madsen ◽  
Jukka Rantanen
Keyword(s):  
Solid Solution ◽  
Solvent Effects ◽  
Molecular Crystal ◽  
Rational Design ◽  
Molecular Level ◽  
Molecular Crystals ◽  
Crystal Surfaces ◽  
Solution Interface ◽  
Atomic Force

Solvents can dramatically affect molecular crystals. Obtaining favorable properties for these crystals requires rational design based on molecular level understanding of the solid-solution interface. Here we show how atomic force...

Controlling the molecular arrangement of racemates through weak interactions: the synergy between π-interactions and halogen bonds

2021 ◽  
Author(s):  
Carlos Romero-Nieto ◽  
A. de Cózar ◽  
Elzbieta Regulska ◽  
John B. Mullenix ◽  
Frank Rominger ◽  
...  
Keyword(s):  
Weak Interactions ◽  
Halogen Bonds ◽  
Π Interactions ◽  
Molecular Arrangement ◽  
Π Stacking

The combination of halogend bonds from PO and N-moieties with π-stacking leads to sort out R- and S-isomers into homoleptic, porous assemblies.

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