Probing Halogen Bonding Interactions Between Heptafluoro-2-iodopropane And Three Azabenzenes With Raman Spectroscopy And Denstiy Functional Theory

Lambert, Ethan Chase

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https://hdl.handle.net/2142/116677 Copy

Description

Title

Probing Halogen Bonding Interactions Between Heptafluoro-2-iodopropane And Three Azabenzenes With Raman Spectroscopy And Denstiy Functional Theory

Author(s)

Lambert, Ethan Chase

Contributor(s)

• Hammer, Nathan I.
• Fortenberry, Ryan C.
• Williams, Ashley E.

Issue Date

2022-06-23

Keyword(s)

Mini-symposium: Benchmarking in Spectroscopy

Abstract

The potential formation of halogen bonded complexes between a donor, heptafluoro-2-iodopropane (HFP), and the three acceptor heterocyclic azines (azabenzenes: pyridine, pyrimidine, and pyridazine) is investigated herein through normal mode analysis via Raman spectroscopy, density functional theory, and natural electron configuration analysis. Theoretical Raman spectra of the halogen bonded complexes are in good agreement with experimental data providing insight into the structure of these complexes. The exhibited shifts in vibrational frequency of as high as 8 cm-1 for each complex demonstrate, in conjunction with NEC analysis, significant evidence of charge transfer from the halogen bond acceptor to donor. Here, an interesting charge flow mechanism is proposed involving a conduit-like flow of electron density from each azabenzenes’ interacting nitrogen atom through the halogen bond and iodine atom to the highly electron-withdrawing fluorine atoms. This mechanism provides further insight into the formation and fundamental nature of halogen bonding and its effects on neighboring atoms. The present findings provide novel and deeper characterization of halogen bonding with applications in supramolecular and organometallic chemistry.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Handle URL

https://hdl.handle.net/2142/116677

DOI

https://doi.org/10.15278/isms.2022.RI06

Copyright and License Information

Copyright 2022 held by the authors

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