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Frisch, F.D., Trucks, M.J., Schlegel, G.W., Scuseria, H.B., Robb, G.E., Cheeseman, M.A., Scalmani, J.R., Barone, G., Mennucci, V., Petersson, B., Nakatsuji, G.A., Caricato, H., Li, M., Hratchian, X., Izmaylov, H.P., Bloino, A.F., Zheng, J., Sonnenberg, G., Hada, J.L., Ehara, M., Toyota, M., Fukuda, K. and Hasegaw, R. (2010) Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford.

has been cited by the following article:

• TITLE: Computational Study of the Formation Reaction of Polyacid Precursors of Glass-Ionomer Materials

  AUTHORS: Jair Gaviria, Jairo Quijano, Pablo Ruiz

  KEYWORDS: Cements, Glass Ionomer, Polyacids, Spacers, Terpolymers

  JOURNAL NAME: Journal of Materials Science and Chemical Engineering, Vol.9 No.8, August 6, 2021

  ABSTRACT: The formation of polyacids in a glass-ionomer cement was computationally modeled. The polyacid modelled is an oligomer made up of three molecules: acrylic acid, itaconic acid and an additional molecule that acts as a spacer group between the previous two. Acryloyl and meta-acryloyl derivatives of some amino acids and related molecules such as N-vinyl pyrrolidone and N-vinyl caprolactam were used as spacer groups. Some of these molecules have been previously used experimentally as spacer groups. In this work the spacer behaviour of 15 different molecules was investigated. To our knowledge, this is the first computational attempt to model some promising molecules to be incorporated into glass-ionomer dental cements. The results revealed the best structural arrangement for the investigated molecules.