New opioid detection methods are necessary in order to help curb the community spread of opioid misuse and addiction. In this study, density functional theory was employed to determine the strength of halogen bonding interactions between a variety of different opioids and a sensor used for detection, 1-4-diiodotetrafluorobenzene. This sensor was used as it previously showed good binding with explosives in computational and experimental studies. The results of our current study using the basis set and function combination B3LYP-D3BJ/def2TZV suggest strong interactions between the sigma hole/X-B acceptor on the sensor and the X-B donor on the opioid. The interaction energies were determined to be between -6.7594 to -21.5398 kcal/mol. Bond lengths between the specified X-B acceptors and the X-B donors ranged from 2.68965 to 3.40599, and these bonded complexes were highly directional. These values are characteristic of halogen bonding, suggesting a proof of concept for sensor design and, opening up the possibility for halogen-bonding to be used as a detection method for opioids.

Detecting opioids with halogen bonding

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.