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Computational analysis of dental material monomer Bisphenolglycidyldimethacrylate (BisGMA)

P. PODEA1, C. PREJMEREAN2, M. SURDUCAN1, R. SILAGHI-DUMITRESCU1,*

Affiliation

  1. Department of Chemistry, Babes-Bolyai University, 11 Arany Janos street, 400028 Cluj-Napoca, Romania
  2. Raluca Ripan Research Institute for Chemistry, Babes-Bolyai University, 3 Fantanele street, 400028 Cluj-Napoca, Romania

Abstract

Bisphenolglycidyldimethacrylate (BisGMA), a derivative useful for dental materials, is examined here examined with computational chemistry methods. Several levels of theory were employed: empirical (Sybyl and MMFF force fields), semiempirical (AM1, PM3), Hartree-Fock (STO-3G as well as 3-21G*) and DFT (BP86/6-31G**). There appears to be good agreement between the structures computed at various levels, with expected differences in the mobile ends of the molecules. This offers promise for employing the more time-efficient semiempirical and empirical methods for predicting molecular and supramolecular behavior of dental polymers obtained from monomers such as examined here. Preliminary results in this respect are shown, indicating the possibility of organized, non-random structures..

Keywords

Bisphenolglycidyldimethacrylate , BisGMA, Computational chemistry, Molecular structure, Dental materials.

Submitted at: May 5, 2013
Accepted at: Sept. 18, 2013

Citation

P. PODEA, C. PREJMEREAN, M. SURDUCAN, R. SILAGHI-DUMITRESCU, Computational analysis of dental material monomer Bisphenolglycidyldimethacrylate (BisGMA), Journal of Optoelectronics and Advanced Materials Vol. 15, Iss. 9-10, pp. 1095-1100 (2013)