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

20 January 2020, Version 2
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

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Title
XB ChemRxiv 15-01-2020
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XB ChemRxiv ESI 15012020]
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