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

preprint
submitted on 15.07.2019 and posted on 16.07.2019 by Jyoti Rani, Hatem M. Titi, Ranjan Patra

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.

Funding

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

History

Email Address of Submitting Author

hatem.titi@mcgill.ca

Institution

McGill University

Country

Canada

ORCID For Submitting Author

0000-0002-0654-1292

Declaration of Conflict of Interest

There are no conflicts to declare

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