Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects

2017 ◽  
Vol 23 (24) ◽  
pp. 5687-5691 ◽  
Author(s):  
Tobias A. Schaub ◽  
Rebecca Sure ◽  
Frank Hampel ◽  
Stefan Grimme ◽  
Milan Kivala
Keyword(s):  
Quantum Chemical ◽  
Crystal Packing ◽  
Halogen Bond ◽  
Decisive Role ◽  
Crystal Packing Effects ◽  
Packing Effects

scholarly journals Functional properties ensue from cooperation of different interactions

2014 ◽  
Vol 70 (a1) ◽  
pp. C630-C630
Author(s):  
Giuseppe Resnati ◽  
Pierangelo Metrangolo ◽  
Giancarlo Terraneo ◽  
Gabriella Cavallo
Keyword(s):  
Hydrogen Bond ◽  
Self Assembly ◽  
Halogen Atom ◽  
Crystal Packing ◽  
Halogen Bond ◽  
Decisive Role ◽  
Solid Materials ◽  
Two Component ◽  
Confined Environment ◽  
Specific Profile

According to the definition recommended by IUPAC [1], a halogen bond (XB) occurs when there is evidence of a net attractive interaction between an electrophilic region in a halogen atom and a nucleophilic region in another atom. The halogen bond has many similarities with the hydrogen bond (HB) and here we discuss the specific profile of the two interactions. We also show how the cooperation between the two interactions afford crystalline systems possessing unique and useful properties. For instance, the diiodide, dibromide, and dichloride salts of the 1,6-bis(trimethylammonium)hexane cation (hexamethonium, HMET2+, cation) react with two equivalents of diiodine in a solid-gas reaction and the corresponding bis-trihalides (halogen bonded adducts) are formed [2]. No cavities are present in the starting dihalides and the observed behavior reveals the dynamically porous character of bis(trimethylammonium)alkane dihalides. In the obtained bis-trihalides a net of X-···H-C HBs (X=Cl, Br, I) plays a decisive role in controlling the crystal packing: Four cationic columns embrace an anionic twin column formed by stacking of trihalide dimers. When heated, these bis-trihalides lose one diiodine molecule and the virtually unknown tetrahalide dianions [I4]2-, [I2Br2] 2-, and [I2Cl2]2-are formed. These dianions are the product of the double pinning of a diiodine molecule by two halide anions via strong XBs. The last two tetrahalides were never obtained in solution. The confined environment of dynamically porous materials clearly confers useful synthetic opportunities relative to solution-state processes. Other cases are described wherein XB and HB cooperate in driving self-assembly processes which afford solid materials endowed with useful properties. For instance, we will discuss the formation of two-component supramolecular gels [3] wherein a bis-urea and a diiodoarene self-assemble via cooperative XB and HB.

scholarly journals Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands

2017 ◽  
Vol 46 (12) ◽  
pp. 4075-4085 ◽  
Author(s):  
Nathalie Bridonneau ◽  
Luca Rigamonti ◽  
Giordano Poneti ◽  
Dawid Pinkowicz ◽  
Alessandra Forni ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Spin States ◽  
Pyridine Ligands ◽  
Intermolecular Contacts ◽  
Crystal Packing Effects ◽  
Packing Effects

High or low spin states in iron(ii) complexes with functionalised 2,6-bis(pyrazol-1-yl)pyridine ligands are efficaciously driven by intermolecular contacts.

Dominant Role of C−Br···N Halogen Bond in Molecular Self-Organization. Crystallographic and Quantum-Chemical Study of Schiff-Base-Containing Triazoles

2004 ◽  
Vol 108 (33) ◽  
pp. 12327-12332 ◽  
Author(s):  
Sławomir Berski ◽  
Zbigniew Ciunik ◽  
Krzysztof Drabent ◽  
Zdzisław Latajka ◽  
Jarosław Panek
Keyword(s):  
Schiff Base ◽  
Quantum Chemical ◽  
Halogen Bond ◽  
Dominant Role ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Self Organization

2-METHYLPYRIDINIUM SALT OF PENTAIODOBENZOIC ACID: ROLE OF THE HALOGEN BOND IN THE FORMATION OF A CRYSTAL PACKING

2021 ◽  
Vol 62 (8) ◽  
pp. 1237-1242
Author(s):  
M. A. Bondarenko ◽  
A. S. Novikov ◽  
K. V. Chernova ◽  
M. N. Sokolov ◽  
S. A. Adonin
Keyword(s):  
Crystal Packing ◽  
Halogen Bond

Steric and crystal-packing effects on the molecular structures of dimetal(II) tetrakis(2-oxypyridine) complexes

1983 ◽  
Vol 22 (17) ◽  
pp. 2466-2468 ◽  
Author(s):  
William Clegg ◽  
C. David Garner ◽  
Lalarukah Akhter ◽  
M. Hassan Al-Samman
Keyword(s):  
Crystal Packing ◽  
Molecular Structures ◽  
Crystal Packing Effects ◽  
Packing Effects
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