Do π–π Stacking Interactions Really Play a Role in the Magnetic Coupling Mechanisms of [Cu2(μ2-CH3COO)2L2(H2O)2]n+ (L = heterocyclic base, n = 0, 2) Complexes? An ab initio Inspection

2013 ◽  
Vol 52 (14) ◽  
pp. 7980-7986 ◽  
Author(s):  
Nuno A. G. Bandeira ◽  
Daniel Maynau ◽  
Vincent Robert ◽  
Boris Le Guennic
Keyword(s):  
Ab Initio ◽  
Magnetic Coupling ◽  
Stacking Interactions ◽  
Heterocyclic Base ◽  
Π Stacking ◽  
Coupling Mechanisms

Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study

2021 ◽  
Author(s):  
Reyes Núñez-Franco ◽  
Gonzalo Jiménez-Osés ◽  
Jesús Jiménez-Barbero ◽  
Francisca Cabrera-Escribano ◽  
Antonio Franconetti
Keyword(s):  
Experimental Study ◽  
Solid State ◽  
Ab Initio ◽  
Stacking Interactions ◽  
Π Stacking

Pyrylium frameworks are excellent π–hole donors in solid state, gas and solution environments.

scholarly journals ab initio Study on the π-π Stacking and Halogen Interaction in Chlorobenzene Systems in Comparison to Chloro Substituted Ethenes

2021 ◽  
Vol 33 (2) ◽  
pp. 338-344
Author(s):  
Shruti Sharma ◽  
Benzir Ahmed ◽  
Madhab Upadhyaya ◽  
Mrinal Jyoti Bezbaruah ◽  
Ibrahim Ali ◽  
...  
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Dihedral Angle ◽  
Stacking Interactions ◽  
Ab Initio Study ◽  
Negative Interaction ◽  
Stable Conformation ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Systems Studies

This study emphasizes on the π-π stacking and halogen interaction among chlorobenzene in comparison to the interactions in chloro substituted ethene systems. Studies of the stacked chlorobenzene systems, reveal that the π-π stacking interactions energy of the staggered conformation (dihedral angle 120º) gives much more stable stacked model than that of others. We have also studied the variation of π-π stacking interaction in chloro substituted ethene systems (monochloroethene, dichloroethene, trichloroethene and tetrachloroethene) to compare the change in interaction energy values. Among all the chloro substituted ethene systems, stacked tetrachloroethene monomer gives more stable conformation with more negative interaction energy value.

Self-Recognizing π-π Stacking Interactions Designed for the Generation of Ultrastable Mesoporous Hydrogen-Bonded Organic Frameworks

2019 ◽  
Author(s):  
KAIKAI MA ◽  
Peng Li ◽  
John Xin ◽  
Yongwei Chen ◽  
Zhijie Chen ◽  
...  
Keyword(s):  
Pore Size ◽  
Fiber Composite ◽  
Aqueous Media ◽  
Stacking Interactions ◽  
Mustard Gas ◽  
X Ray Diffraction ◽  
X Ray ◽  
Expansion Strategy ◽  
Π Stacking ◽  
Hydrogen Bonded

Creating crystalline porous materials with large pores is typically challenging due to undesired interpen-etration, staggered stacking, or weakened framework stability. Here, we report a pore size expansion strategy by self-recognizing π-π stacking interactions in a series of two-dimensional (2D) hydrogen–bonded organic frameworks (HOFs), HOF-10x (x=0,1,2), self-assembled from pyrene-based tectons with systematic elongation of π-conjugated molecular arms. This strategy successfully avoids interpene-tration or staggered stacking and expands the pore size of HOF materials to access mesoporous HOF-102, which features a surface area of ~ 2,500 m2/g and the largest pore volume (1.3 cm3/g) to date among all reported HOFs. More importantly, HOF-102 shows significantly enhanced thermal and chemical stability as evidenced by powder x-ray diffraction and N2 isotherms after treatments in chal-lenging conditions. Such stability enables the adsorption of dyes and cytochrome c from aqueous media by HOF-102 and affords a processible HOF-102/fiber composite for the efficient photochemical detox-ification of a mustard gas simulant.

Examination of Aggregation Induced Enhanced Emission in a Propeller Shaped Chiral- Nonconjugated Blue Emitter from Restricted Intramolecular Rotation and J Type π⋯π Stacking Interactions

2021 ◽  
Author(s):  
Gul Yakali
Keyword(s):  
Thin Film ◽  
Small Molecules ◽  
Solid Phase ◽  
Stacking Interactions ◽  
Optoelectronic Materials ◽  
Π Stacking ◽  
Intramolecular Rotation

Fluorescent organic small molecules with the property of aggregation induced enhanced emission in the solid phase (crystall or thin film) have great attention for the design of optoelectronic materials. Generally,...

X-ray Crystal Structure of Gallium Tris- (8-hydroxyquinoline):  Intermolecular π−π Stacking Interactions in the Solid State

1999 ◽  
Vol 11 (3) ◽  
pp. 530-532 ◽  
Author(s):  
Yue Wang ◽  
Weixing Zhang ◽  
Yanqin Li ◽  
Ling Ye ◽  
Guangdi Yang
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Stacking Interactions ◽  
X Ray ◽  
Π Stacking

A macrocyclic [60]fullerene–porphyrin dyad involving π–π stacking interactions

1998 ◽  
pp. 1981-1982 ◽  
Author(s):  
Elke Dietel ◽  
Andreas Hirsch ◽  
Emerich Eichhorn ◽  
Anton Rieker ◽  
Steffen Hackbarth ◽  
...  
Keyword(s):  
Stacking Interactions ◽  
Π Stacking

scholarly journals Isomeric 4,2′:6′,4″- and 3,2′:6′,3″-Terpyridines with Isomeric 4′-Trifluoromethylphenyl Substituents: Effects on the Assembly of Coordination Polymers with [Cu(hfacac)2] (Hhfacac = Hexafluoropentane-2,4-dione)

Inorganics ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 54
Author(s):  
Giacomo Manfroni ◽  
Simona S. Capomolla ◽  
Alessandro Prescimone ◽  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Coordination Polymers ◽  
Metal Binding ◽  
Polymer Chains ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Preparative Scale ◽  
X Ray ◽  
Single Crystal Structures ◽  
Π Stacking ◽  
Packing Interactions

The isomers 4′-(4-(trifluoromethyl)phenyl)-4,2′:6′,4″-terpyridine (1), 4′-(3-(trifluoromethyl)phenyl)-4,2′:6′,4″-terpyridine (2), 4′-(4-(trifluoromethyl)phenyl)-3,2′:6′,3″-terpyridine (3), and 4′-(3-(trifluoromethyl)phenyl)-3,2′:6′,3″-terpyridine (4) have been prepared and characterized. The single crystal structures of 1 and 2 were determined. The 1D-polymers [Cu2(hfacac)4(1)2]n.2nC6H4Cl2 (Hhfacac = 1,1,1,5,5,5-hexafluoropentane-2,4-dione), [Cu(hfacac)2(2)]n.2nC6H5Me, [Cu2(hfacac)4(3)2]n.nC6H4Cl2, [Cu2(hfacac)4(3)2]n.nC6H5Cl, and [Cu(hfacac)2(4)]n.nC6H5Cl have been formed by reactions of 1, 2, 3 and 4 with [Cu(hfacac)2].H2O under conditions of crystal growth by layering and four of these coordination polymers have been formed on a preparative scale. [Cu2(hfacac)4(1)2]n.2nC6H4Cl2 and [Cu(hfacac)2(2)]n.2nC6H5Me are zig-zag chains and the different substitution position of the CF3 group in 1 and 2 does not affect this motif. Packing of the polymer chains is governed mainly by C–F...F–C contacts, and there are no inter-polymer π-stacking interactions. The conformation of the 3,2′:6′,3″-tpy unit in [Cu2(hfacac)4(3)2]n.nC6H4Cl2 and [Cu(hfacac)2(4)]n.nC6H5Cl differs, leading to different structural motifs in the 1D-polymer backbones. In [Cu(hfacac)2(4)]n.nC6H5Cl, the peripheral 3-CF3C6H4 unit is accommodated in a pocket between two {Cu(hfacac)2} units and engages in four C–Hphenyl...F–Chfacac contacts which lock the phenylpyridine unit in a near planar conformation. In [Cu2(hfacac)4(3)2]n.nC6H4Cl2 and [Cu(hfacac)2(4)]n.nC6H5Cl, π-stacking interactions between 4′-trifluoromethylphenyl-3,2′:6′,3″-tpy domains are key packing interactions, and this contrasts with the packing of polymers incorporating 1 and 2. We use powder X-ray diffraction to demonstrate that the assemblies of the coordination polymers are reproducible, and that a switch from a 4,2′:6′,4″- to 3,2′:6′,3″-tpy metal-binding unit is accompanied by a change from dominant C–F...F–C and C–F...H–C contacts to π-stacking of arene domains between ligands 3 or 4.

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