Dislocation energy and line tension in molecular crystal cyclotetramethylene tetranitramine (β-HMX)

2020 ◽  
Vol 127 (5) ◽  
pp. 055108
Author(s):  
Mohammad Khan ◽  
Catalin R. Picu
Keyword(s):  
Molecular Crystal ◽  
Line Tension ◽  
Dislocation Energy ◽  
Cyclotetramethylene Tetranitramine

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.

Test of the stability of a three-phase contact line with negative line tension

1999 ◽  
Vol 96 (9) ◽  
pp. 1335-1339 ◽  
Author(s):  
ALAN E. VAN GIESSEN, DIRK JAN BUKMAN, B.
Keyword(s):  
Contact Line ◽  
Line Tension ◽  
Phase Contact ◽  
Three Phase ◽  
The Stability

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.

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
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