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R. E. Gaussian, G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, J. R. C. M. A. Robb, J. A. Montgomery Jr., T. Vreven, J. C. B. K. N. Kudin, J. M. Millam, S. S. Iyengar, J. Tomasi, B. M. V. Barone, M. Cossi, G. Scalmani, N. Rega, H. N. G. A. Petersson, M. Hada, M. Ehara, K. Toyota, J. H. R. Fukuda, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, M. K. H. Nakai, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. A. V. Bakken, J. Jaramillo, R. Gomperts, R. E. Stratmann, A. J. A. O. Yazyev, R. Cammi, C. Pomelli, J. W. Ochterski, , K. M. P. Y. Ayala, G. A. Voth, P. Salvador, J. J. Dannenberg, S. D. V. G. Zakrzewski, A. D. Daniels, M. C. Strain, D. K. M. O. Farkas, A. D. Rabuck, K. Raghavachari, J. V. O. J. B. Foresman, Q. Cui, A. G. Baboul, S. Clifford, B. B. S. J. Cioslowski, G. Liu, A. Liashenko, P. Piskorz, R. L. M. I. Komaromi, D. J. Fox, T. Keith, M. A. Al-Laham, A. N. C. Y. Peng, M. Challacombe, P. M. W. Gill, W. C. B. Johnson, M. W. Wong, C. Gonzalez, J. A. Pople and I. Gaussian, “Gaussian 03, \uppercase{R}evision \uppercase{C}.02,” Wallingford CT, 2004.
has been cited by the following article:
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TITLE:
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study
AUTHORS:
Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano
KEYWORDS:
Dental Cements; Resin-Modified Glass-Ionomer Cement; Glycidyl Methacrylate; Amino Acid Derivatives; Density Functional Theory
JOURNAL NAME:
Modeling and Numerical Simulation of Material Science,
Vol.3 No.4,
October
15,
2013
ABSTRACT:
A resin-modified glass-ionomer cement (RMGIC) was studied from a computational
point of view. We suggest terpolymer formation by reaction of fixation through
a combination of acrylic acid (AA), itaconic acid (IA) and an aminoacid
derivative (AAD) in different positions. We found that AAD-AA-IA is
thermodynamically more stable, but AA-IA-AAD is the combination which can react
with glycidyl methacrylate (GM) to form a grafted polymer with two pendant
methacrylate groups which can be used later in the process of light-curing. A
RMGIC contains a glass powder of calcium-fluoroaluminosilicate acting as the
source of cross linking, and for this reason, we have optimized
two intramolecular Al3+ tricarboxylate complexes (salt-bridges)
formed from the most stable grafted polymers. A possible reaction mechanism for
the addition of (GM) to copolymer is proposed.