ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Effect of silver ion on Bis-GMA structure: computational chemistry study

Batoolalsadat Mousavi-Fard, Sedigheh Pourestarabadi, and Maryam Dehestani

Department of Orthodontics, Kerman Dental School, Kerman University of Medical Sciences, Kerman, Iran

E-mail: dehestani@uk.ac.ir

Received: 30 December 2021  Accepted: 26 July 2022

Abstract:

In this study, the silver ion has been added to the structure of the Bis-GMA molecule as a monomer used in dental materials, and the effect of this atom on the electronic properties of this molecule has been investigated using quantum chemistry calculations through the Fukui function and atoms in molecules (AIM) methods. The results of Fukui function showed that the presence of silver ions in the Bis-GMA molecule creates the more reactive sites in reactions, which is related to the position of silver ions bound to oxygen atoms, and the results of AIM suggest stronger interactions between the Bis-GMA molecules in the presence of silver ions. Therefore, the addition of the Ag atoms makes the molecule more active to create stronger interactions in the environment of these molecules, and also generates antibacterial properties in this material.

Keywords: Dental material; Antibacterial; DFT; Fukui function; QTAIM

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-022-02402-x

Chemical Papers 76 (12) 7395–7404 (2022)