Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

2020 ◽  
Vol 22 (20) ◽  
pp. 11558-11566 ◽  
Author(s):  
Jyoti Rani ◽  
Vratta Grover ◽  
Swati Dhamija ◽  
Hatem M. Titi ◽  
Ranjan Patra
Keyword(s):  
Self Assembly ◽  
Ring Current ◽  
Axial Position ◽  
Direct Influence ◽  
Halogen Atoms ◽  
Sigma Hole ◽  
Insight Into

A direct influence of porphyrin's ring current on the sigma-hole potential of halogen atoms at the axial position of metalloporphyrins during halogen bonded self-assembly is determined in this study.

Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

2020 ◽  
Author(s):  
Jyoti Rani ◽  
Vratta Grover ◽  
Swati Dhamija ◽  
Hatem M. Titi ◽  
Ranjan Patra
Keyword(s):  
Self Assembly ◽  
Driving Force ◽  
Ring Current ◽  
Computational Study ◽  
Halogen Bonding ◽  
Porphyrin Ring ◽  
Insight Into

<p>We demonstrate herein a computational study probing the influence of metalloporphyrin ring current directionality on intermolecular halogen bonding (XB) during supramolecular self-assembly. The results demonstrate that porphyrin ring current can activate or deactivate halogen bonding interactions, an essential superamolecular driving force.</p>

Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

2020 ◽  
Author(s):  
Jyoti Rani ◽  
Vratta Grover ◽  
Swati Dhamija ◽  
Hatem M. Titi ◽  
Ranjan Patra
Keyword(s):  
Self Assembly ◽  
Driving Force ◽  
Ring Current ◽  
Computational Study ◽  
Halogen Bonding ◽  
Porphyrin Ring ◽  
Insight Into

<p>We demonstrate herein a computational study probing the influence of metalloporphyrin ring current directionality on intermolecular halogen bonding (XB) during supramolecular self-assembly. The results demonstrate that porphyrin ring current can activate or deactivate halogen bonding interactions, an essential superamolecular driving force.</p>

scholarly journals Lanthanide Homobimetallic Triple-Stranded Helicates: Insight into the Self-Assembly Mechanism

2004 ◽  
Vol 2004 (1) ◽  
pp. 51-62 ◽  
Author(s):  
Mourad Elhabiri ◽  
Josef Hamacek ◽  
Jean-Claude G. Bünzli ◽  
Anne-Marie Albrecht-Gary
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Assembly Mechanism ◽  
Insight Into

scholarly journals Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach

Nanoscale ◽  
2019 ◽  
Vol 11 (34) ◽  
pp. 15917-15928 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Ralf Schweins ◽  
...  
Keyword(s):  
Amino Acid ◽  
Self Assembly ◽  
Experimental Approach ◽  
Water Soluble ◽  
The Self ◽  
Experimental Techniques ◽  
Perylene Bisimide ◽  
Perylene Bisimides ◽  
Insight Into

We use a combination of computational and experimental techniques to study the self-assembly and gelation of amino-acid functionalised water-soluble perylene bisimides.

Synthesis, Properties, and Mechanistic Insight into the Self-Assembly of a Lamellar Fibrous Superstructure from a Synthetically Simple Discotic Molecule

Langmuir ◽  
2009 ◽  
Vol 25 (19) ◽  
pp. 11857-11861 ◽  
Author(s):  
Christophe Danumah ◽  
Rachel L. Beingessner ◽  
Azizul Haque ◽  
Fuqiang Ban ◽  
Jeremy P. Richards ◽  
...  
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Mechanistic Insight ◽  
Synthesis Properties ◽  
Insight Into

Promoting antitumor efficacy by suppressing hypoxia via nano self-assembly of two irinotecan-based dual drug conjugates having a HIF-1α inhibitor

2019 ◽  
Vol 7 (35) ◽  
pp. 5352-5362 ◽  
Author(s):  
Bin Zhang ◽  
Xiaochao Huang ◽  
Hengshan Wang ◽  
Shaohua Gou
Keyword(s):  
Anticancer Drug ◽  
Self Assembly ◽  
Tumor Tissue ◽  
Delivery Systems ◽  
Molecular Entity ◽  
Nanodrug Delivery ◽  
Drug Conjugates ◽  
Hypoxic Tumor ◽  
Insight Into ◽  
Dual Drug

Conjugated a hydrophobic HIF-1α inhibitor (YC-1) with a hydrophilic anticancer drug, irinotecan (Ir), into one molecular entity, provided a new insight into the design of smart nanodrug delivery systems to hypoxic tumor tissue.

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