scholarly journals Recognition-Control and Host-Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene

2020 ◽  
Author(s):  
Gábor Bortel ◽  
Éva Kováts ◽  
Dávid Földes ◽  
Emma Jakab ◽  
Gábor Durkó ◽  
...  
Keyword(s):  
Structure Determination ◽  
Molecular Crystals ◽  
High Symmetry ◽  
New Materials ◽  
Size Dependent ◽  
Limited Success ◽  
Global Phase Diagrams ◽  
Molecule Interactions ◽  
The Stability

The limited success in the prediction of structure is one of the most serious problems in the engineering of molecular crystals. Here we show that the packing of high-symmetry molecules such as ball-shaped rotating fullerenes, cube-shaped cubane and octahedral-shaped mesitylene dimers give rise to the formation of cubic cocrystals with easily predictable lattice parameters. We present the synthesis and structure determination of Sc3N@C80-Ih cocrystals with cubane (C8H8) and mesitylene (C9H12) and compare the new materials with related C60 and C70 based structures. In this family of materials, most atom-to-atom interactions are averaged out by the symmetry and the crystal structures can be described in terms of classical molecule-to-molecule interactions. Size-dependent homo- and heteromolecular contacts control the stability of the ball-cube and ball-octahedron systems creating several host-guest and recognition-controlled regions. The analysis of the global phase diagrams explains not only the stability of the observed materials, but also the instability of a missing derivative.

scholarly journals Recognition-Control and Host-Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene

2020 ◽  
Author(s):  
Gábor Bortel ◽  
Éva Kováts ◽  
Dávid Földes ◽  
Emma Jakab ◽  
Gábor Durkó ◽  
...  
Keyword(s):  
Structure Determination ◽  
Molecular Crystals ◽  
High Symmetry ◽  
New Materials ◽  
Size Dependent ◽  
Limited Success ◽  
Global Phase Diagrams ◽  
Molecule Interactions ◽  
The Stability

The limited success in the prediction of structure is one of the most serious problems in the engineering of molecular crystals. Here we show that the packing of high-symmetry molecules such as ball-shaped rotating fullerenes, cube-shaped cubane and octahedral-shaped mesitylene dimers give rise to the formation of cubic cocrystals with easily predictable lattice parameters. We present the synthesis and structure determination of Sc3N@C80-Ih cocrystals with cubane (C8H8) and mesitylene (C9H12) and compare the new materials with related C60 and C70 based structures. In this family of materials, most atom-to-atom interactions are averaged out by the symmetry and the crystal structures can be described in terms of classical molecule-to-molecule interactions. Size-dependent homo- and heteromolecular contacts control the stability of the ball-cube and ball-octahedron systems creating several host-guest and recognition-controlled regions. The analysis of the global phase diagrams explains not only the stability of the observed materials, but also the instability of a missing derivative.

Wechselwirkungen in Molekülkristallen, 160 [1,2]. Kristallzüchtung und Strukturbestimmung der verschiedenartigen Polyphenyl-Kontaktionenmultipel [p-Quaterphenylee⊖⊖][Na⊕(DME)3]2, [p-Quaterphenyl⊖⊖(Na⊕(THF)3)2] und [p-Terphenyl⊖⊖Na⊕(DME)2Na⊕(DME)]2 / Interaction in Molecular Crystals, 160 [1, 2]. Crystallization and Structure Determination of the Different Polyphenyl Contact Ion Multiples [p-Quaterphenylee⊖⊖][Na⊕(DME)3]2, [p-Quaterphenyl⊖⊖(Na⊕(THF)3)2] und [p-Terphenyl⊖⊖Na⊕(DME)2Na⊕(DME)]2

2000 ◽  
Vol 55 (12) ◽  
pp. 1103-1113 ◽  
Author(s):  
Hans Bock ◽  
K. Gharagozloo-Hubmann ◽  
M. Sievert
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Sodium Salt ◽  
Structure Determination ◽  
Metal Cation ◽  
Molecular Crystals ◽  
Sodium Salts ◽  
Structure Determinations ◽  
Cation Coordination

The π-hydrocarbons p-terphenyl and p-quaterphenyl are reduced to their dianions in aprotic solutions of different ethers at sodium metal mirrors. Single crystal structure determinations of the solvent-separated or solvens-shared contact ion multiples, [p-terphenyl⊖⊖ Na⊕(DME)2Na⊕DME]2, p-quaterphenyl⊖⊖ ][Na⊕(DME)3]2 and [p-quaterpheny⊖⊖( Na⊕(THF)3)2], prove the essential cation solvation by the chelating dimethoxyethane (DME) versus the bulky tetrahydrofuran (THF) ligands: The solution network of equilibria between solvent separated and solvent shared ion aggregates can be considerably and transparently modified by the ether solvent selected. In addition, the structures of the monomeric sodium salts reveal partly novel details of metal cation coordination by contacts Na⊕ ··· O as well as Na⊕ ··· Cπ such as in the dimeric sodium salt of p-terphenyl dianion, [(DME)2Na⊕ (terphenyl⊖⊖)(Na⊕ DME)(terphenyl⊖⊖)Na⊕ (DME)2].

Wechselwirkungen in Molekülkristallen, 167 [1, 2]. Kristallzüchtung und Strukturbestimmung von σ-Donator/Akzeptor- Komplexen zwischen 1,4-Dioxan und den Polyiod-Molekülen I2,I2C=CI2, (IC)4S sowie (IC)4NR (R = H, CH3) / Interaction in Molecular Crystals, 167 [1, 2]. C rystallization and Structure Determination of σ -Donor/Acceptor Complexes between 1,4-Dioxane and the Polyiodine Molecules I2,I2C=CI2, (IC)4S and (IC)4NR (R = H, CH3)

2001 ◽  
Vol 56 (2) ◽  
pp. 111-121 ◽  
Author(s):  
Hans Bock ◽  
Sven Holl
Keyword(s):  
Intermolecular Interactions ◽  
Structure Determination ◽  
Structural Changes ◽  
Molecular Crystals ◽  
Donor Acceptor

Abstract With 1,4-dioxane as the constant donor, five new donor/acceptor complexes with the polyiodine compounds I-I, I2C=CI2, tetraiodothiophene and two tetraiodopyrrole derivatives could be crystallized and their structures determined despite their decomposition in air. They provide interesting facets for selforganisation on crystallization: The 1,4-dioxane addition causes at best small structural changes of the polyiodine compounds. All adducts crystallize in chains of alternating donors and acceptors, which also staple separatedly. The direction of the contacts O···I depends on the incorporation of the 1,4-dioxane molecules into the iodine acceptor layers. The structural results correlate with those obtained for donor/acceptor complexes with organosulfur donors and, therefore, add to the rationalization of intermolecular interactions.

Wechselwirkungen in Molekülkristallen, 174 [1, 2]. Kristallzüchtung und Strukturbestimmung verschiedenartig Methyl-substituierter Imidodiphosphorsäuretetraphenylester / Interaction in Molecular Crystals, 174 [1, 2]. Crystal Growth and Structure Determination of Differently Methyl-Substituted Tetraphenyl Imidodiphosphates

2001 ◽  
Vol 56 (6) ◽  
pp. 469-482 ◽  
Author(s):  
Hans Bock ◽  
Erik Heigel
Keyword(s):  
Crystal Growth ◽  
Structure Determination ◽  
Molecular Crystals ◽  
Structural Data ◽  
Structural Motif ◽  
Cesium Salts ◽  
Hydrogen Bonded

Abstract Four differently methyl-substituted tetraphenyl imidodiphosphates [(H3C)nC6H5-n]2PO-NH-PO[C6H5-n(C3)n] (n = 1, 2), i. e. the 4-, 3,4-, 3,5-and 2,3-derivatives, have been crystallized and their structures determined to gain information on the spatial requirements as ligands in the corresponding cesium salts. According to the packing coefficients calculated from the structural data, they increase in the sequence 4<3,5<3,4<2,3. The most perturbed structural motif is the hydrogen bonded, eight-membered of each the dimer subunits.

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Sign in / Sign up

Export Citation Format

Share Document