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

20 January 2020, Version 2
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

halogen bonding
crystal engineering
DFT
porphyrins
supramolecular

Supplementary materials

Title
Description
Actions
Title
XB ChemRxiv 15-01-2020
Description
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Title
XB ChemRxiv ESI 15012020]
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Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins [opens in a new tab]
Jyoti Rani, Vratta Grover, Swati Dhamija, Hatem M. Titi, Ranjan Patra journal article
Physical Chemistry Chemical Physics , Volume 22, Issue 20
Online publication date: 2020

Version History

Jan 20, 2020 Version 2

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.8866397.v2
D O I: 10.26434/chemrxiv.8866397.v2 [opens in a new tab]

Funding

Department of Science and Technology INSPIRE Award No. DST/INSPIRE/2015/04/000522, Government of India.

Author’s competing interest statement

There are no conflicts to declare

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