Functionalization of hexakis methanofullerene malonate crown-ethers: promising octahedral building blocks for molecular networks

2009 ◽  
pp. 1748 ◽  
Author(s):  
Philippe Pierrat ◽  
Sylvia Vanderheiden ◽  
Thierry Muller ◽  
Stefan Bräse
Keyword(s):  
Crown Ethers ◽  
Building Blocks ◽  
Molecular Networks

scholarly journals Flat Crown Ethers with Planar Tetracoordinate Carbon Atoms

2020 ◽  
Author(s):  
Venkatesan Thimmakondu ◽  
Krishnan Thirumoorthy
Keyword(s):  
Carbon Atom ◽  
Crown Ether ◽  
Crown Ethers ◽  
In Silico ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Building Blocks ◽  
Binding Energies ◽  
High Symmetry ◽  
Structural Rigidity

Novel flat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+, and Cs+) and alkaline-earth (Ca2+, Sr2+, and Ba2+) metals, and uranyl (UO2+ 2 ) ion selective complexes have also been theoretically identified. The high symmetry and higher structural rigidity of the host molecules may likely to impart higher selectivity in chelation. Theoretical binding energies have been computed and experimental studies are invited.

Crown Ethers as Building Blocks for Carbohydrate Receptors

2006 ◽  
Vol 8 (5) ◽  
pp. 855-858 ◽  
Author(s):  
Monika Mazik ◽  
Matthias Kuschel ◽  
Willi Sicking
Keyword(s):  
Crown Ethers ◽  
Building Blocks

Luminescent liquid crystalline hybrid materials by embedding octahedral molybdenum cluster anions with soft organic shells derived from tribenzo[18]crown-6

2018 ◽  
Vol 47 (40) ◽  
pp. 14340-14351 ◽  
Author(s):  
Philipp Ehni ◽  
Kevin Guy ◽  
Max Ebert ◽  
Stuart Beardsworth ◽  
Korinna Bader ◽  
...  
Keyword(s):  
Crown Ethers ◽  
Hybrid Materials ◽  
Liquid Crystalline ◽  
Building Blocks ◽  
Cluster Anions ◽  
Supramolecular Materials ◽  
Molybdenum Cluster

Crown ethers and their derivatives are versatile building blocks for the design of supramolecular materials.

scholarly journals Polyhalides as scaffolds for supramolecular, ion-conducting crown ether stacks

2014 ◽  
Vol 70 (a1) ◽  
pp. C634-C634
Author(s):  
Katharina Fromm ◽  
Aurélien Crochet ◽  
Cyrille Dagri ◽  
Yvens Chérémond
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Crown Ethers ◽  
Halogen Bonding ◽  
Building Blocks ◽  
Channel Formation ◽  
One Dimensional ◽  
Naoh Solution ◽  
Ion Conducting

"Crown ethers, such as dibenzo-18-crown-6 (DB18C6) are in principle perfect building blocks to be stacked on top of each other for one-dimensional (1D) channel formation. However, in the more than 1000 publications on crown ethers in the solid state, only one case was of channel formation described, but not as main focus of research.[1] We now present a way to systematically induce the stacking of DB18C6 with the help of polyhalides, which play the roles of scaffolds via halogen bonding.[2] These compounds can be considered as ""supramolecular straws"". Using for example potassium as couter ion for triiodide for example, we obtained a solid which contains three differently filled, parallel channels in the solid state, which are arranged between the polyhalide anions. Exchanging potassium with sodium by immersion of a single crystal into NaOH solution leads to a single-crystal-to-single-crystal transformation into a compound with two channel types. This transition from a system crystallizing initially in the P2-space group to yield a compound in Pccn is only possible under these very special conditions. We will further present how the ion transport through these channels can be quantified and which process is involved in ion exchange. The role of the polyhalide anions, which cannot be replaced by other linear anions, will be emphasized as well. "

scholarly journals Internetwork connectivity of molecular networks across species of life

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Tarun Mahajan ◽  
Roy D. Dar
Keyword(s):  
Molecular Interactions ◽  
Protein Interactions ◽  
Transcriptional Regulatory Network ◽  
Building Blocks ◽  
Hierarchical Organization ◽  
Molecular Networks ◽  
Protein Protein Interactions ◽  
Interacting Protein ◽  
Protein Protein Interaction ◽  
Eukaryotic Species

AbstractMolecular interactions are studied as independent networks in systems biology. However, molecular networks do not exist independently of each other. In a network of networks approach (called multiplex), we study the joint organization of transcriptional regulatory network (TRN) and protein–protein interaction (PPI) network. We find that TRN and PPI are non-randomly coupled across five different eukaryotic species. Gene degrees in TRN (number of downstream genes) are positively correlated with protein degrees in PPI (number of interacting protein partners). Gene–gene and protein–protein interactions in TRN and PPI, respectively, also non-randomly overlap. These design principles are conserved across the five eukaryotic species. Robustness of the TRN–PPI multiplex is dependent on this coupling. Functionally important genes and proteins, such as essential, disease-related and those interacting with pathogen proteins, are preferentially situated in important parts of the human multiplex with highly overlapping interactions. We unveil the multiplex architecture of TRN and PPI. Multiplex architecture may thus define a general framework for studying molecular networks. This approach may uncover the building blocks of the hierarchical organization of molecular interactions.

scholarly journals Internetwork connectivity of molecular networks across species of life

2020 ◽  
Author(s):  
Tarun Mahajan ◽  
Roy D Dar
Keyword(s):  
Molecular Interactions ◽  
Protein Interactions ◽  
Transcriptional Regulatory Network ◽  
Building Blocks ◽  
Design Principles ◽  
Hierarchical Organization ◽  
Molecular Networks ◽  
Interacting Protein ◽  
Ppi Networks ◽  
Eukaryotic Species

AbstractBackgroundMolecular interactions have been studied as independent complex networks in systems biology. However, molecular networks dont exist independently of each other. In a network of networks approach (called multiplex), we uncover the design principles for the joint organization of transcriptional regulatory network (TRN) and protein-protein interaction (PPI) network.ResultsWe find that TRN and PPI networks are non-randomly coupled in the TRN-PPI multiplex across five different eukaryotic species. Gene degrees in TRN (number of downstream genes) are positively correlated with protein degrees in PPI (number of interacting protein partners). Gene-gene interactions in TRN and protein-protein interactions in PPI also non-randomly overlap in the multiplex. These design principles are conserved across the five eukaryotic species. We show that the robustness of the TRN-PPI multiplex is dependent on these design principles. Further, functionally important genes and proteins, such as essential, disease-related and those involved in host-pathogen PPI networks, are preferentially situated in essential parts of the human multiplex with highly overlapping interactions.ConclusionWe unveil the multiplex architecture of TRN and PPI networks across different species. Multiplex architecture may thus define a general framework for studying molecular networks across the different species of life. This approach may uncover the building blocks of the hierarchical organization of molecular interactions.

scholarly journals Organomagnesium Crown Ethers and Their Binding Affinities with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Ions - a Theoretical Study

2021 ◽  
Author(s):  
Krishnan Thirumoorthy ◽  
Uday Kumar Padidela ◽  
Pothiappan Vairaprakash ◽  
Venkatesan Thimmakondu
Keyword(s):  
Metal Ions ◽  
Crown Ethers ◽  
Density Functional ◽  
Building Blocks ◽  
Binding Energies ◽  
Binding Affinities ◽  
Free Energies ◽  
Delta G ◽  
Cluster Methods ◽  
First Time

Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have<br>been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.Novel organomagnesium crown ether molecules have been computationally characterized for the first time using density functional theory (DFT). Monomer units of MgC6 have been used as building blocks. The potential energy surface of the parent elemental composition, MgC6H2, has been extensively explored using both DFT and coupled-cluster methods. It is concluded that the seven-membered ring isomer, 1-magnesacyclohept-4-en-2,6-diyne, is the thermodynamically most stable molecule at all levels. Thus, the latter has been used as the building block for organomagnesium crown ethers. Both alkali (Li+, Na+, and K+) and alkaline-earth (Be2+, Mg2+, and Ca2+) metal ions selective complexes have been theoretically identified. Binding energies (Delta E at 0 K) and thermally corrected Gibbs free energies (Delta G at 298.15 K) have been computed for these metal ions with MgC6-9-crown-3 and MgC6-12-crown-4 to gauge their binding affinities.

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