Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]

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

20 January 2020, Version 2
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 15-01-2020
Description
Actions
Title
XB ChemRxiv ESI 15012020]
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.

Now Published

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

Metrics

3,013
768
0
Views
Downloads
Citations

License

CC logo
CC
BY logo
BY
NC logo
NC
ND logo
ND
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

Share