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

16 July 2019, Version 1
Working Paper
This content is a preprint and has not undergone peer review 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 ESI 12-07-2019
Description
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Title
XB ChemRxiv 12072019docx
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Version History

Jul 16, 2019 Version 1

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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.v1
D O I: 10.26434/chemrxiv.8866397.v1 [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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