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

10.26434/chemrxiv.8866397 ◽

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>

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Porphyrin’s Ring Current as a Driving Force for Halogen Bond Interactions: A Computational Study

10.26434/chemrxiv.8866397.v1 ◽

2019 ◽

Author(s):

Jyoti Rani ◽

Hatem M. Titi ◽

Ranjan Patra

Keyword(s):

Self Assembly ◽

Driving Force ◽

Ring Current ◽

Computational Study ◽

Halogen Bond ◽

Halogen Bonding ◽

Porphyrin Ring

<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>

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Effects of the position and number of bromine substituents on the concentration-mediated 2D self-assembly of phenanthrene derivatives

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00218h ◽

2016 ◽

Vol 18 (10) ◽

pp. 7208-7215 ◽

Cited By ~ 16

Author(s):

Xingyu Hu ◽

Bao Zha ◽

Yican Wu ◽

Xinrui Miao ◽

Wenli Deng

Keyword(s):

Self Assembly ◽

Driving Force ◽

Halogen Bonding ◽

The Self

Br⋯Br halogen bonding exists in the self-assembly of 2,7-DBHP, whereas the driving force for the assembly of 3,6-DBHP is Br⋯Br vdWs type interactions.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00351d ◽

2020 ◽

Vol 22 (20) ◽

pp. 11558-11566 ◽

Cited By ~ 3

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.

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A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors

Inorganics ◽

10.3390/inorganics7100119 ◽

2019 ◽

Vol 7 (10) ◽

pp. 119 ◽

Cited By ~ 2

Author(s):

Hardin ◽

Ellington ◽

Nguyen ◽

Rheingold ◽

Tschumper ◽

...

Keyword(s):

Self Assembly ◽

Density Functional ◽

Computational Study ◽

Halogen Bond ◽

Normal Modes ◽

Halogen Bonding ◽

Building Blocks ◽

Molecular Assembly ◽

X Ray ◽

X Ray Crystallography

Two new aromatic pyrimidine-based derivatives designed specifically for halogen bond directed self-assembly are investigated through a combination of high-resolution Raman spectroscopy, X-ray crystallography, and computational quantum chemistry. The vibrational frequencies of these new molecular building blocks, pyrimidine capped with furan (PrmF) and thiophene (PrmT), are compared to those previously assigned for pyrimidine (Prm). The modifications affect only a select few of the normal modes of Prm, most noticeably its signature ring breathing mode, ν1. Structural analyses afforded by X-ray crystallography, and computed interaction energies from density functional theory computations indicate that, although weak hydrogen bonding (C–H···O or C–H···N interactions) is present in these pyrimidine-based solid-state co-crystals, halogen bonding and π-stacking interactions play more dominant roles in driving their molecular-assembly.

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Insight into the Epigenetics of Alzheimer's Disease: A Computational Study from Human Interactome

Current Alzheimer Research ◽

10.2174/1567205013666160803151101 ◽

2016 ◽

Vol 13 (12) ◽

pp. 1385-1396 ◽

Cited By ~ 4

Author(s):

Paulami Chatterjee ◽

Debjani Roy

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Computational Study ◽

Human Interactome ◽

Insight Into

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Creating polar antivortex in PbTiO3/SrTiO3 superlattice

Nature Communications ◽

10.1038/s41467-021-22356-0 ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Adeel Y. Abid ◽

Yuanwei Sun ◽

Xu Hou ◽

Congbing Tan ◽

Xiangli Zhong ◽

...

Keyword(s):

Phase Transitions ◽

Phase Field ◽

Driving Force ◽

Topological Phase ◽

Phase Field Simulation ◽

Topological Structures ◽

Field Simulation ◽

Condensed Matters ◽

Topological Phase Transitions ◽

Insight Into

AbstractNontrivial topological structures offer a rich playground in condensed matters and promise alternative device configurations for post-Moore electronics. While recently a number of polar topologies have been discovered in confined ferroelectric PbTiO3 within artificially engineered PbTiO3/SrTiO3 superlattices, little attention was paid to possible topological polar structures in SrTiO3. Here we successfully create previously unrealized polar antivortices within the SrTiO3 of PbTiO3/SrTiO3 superlattices, accomplished by carefully engineering their thicknesses guided by phase-field simulation. Field- and thermal-induced Kosterlitz–Thouless-like topological phase transitions have also been demonstrated, and it was discovered that the driving force for antivortex formation is electrostatic instead of elastic. This work completes an important missing link in polar topologies, expands the reaches of topological structures, and offers insight into searching and manipulating polar textures.

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