Saputra, Andrian and Wijaya, Karna and Armunanto, Ria and Tania, Lisa and Tahir, Iqmal (2017) Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches. Indonesian Journal of Chemistry, 17 (3). pp. 1-7. ISSN 2460-1578

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through computational modeling and simulation has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N’-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.

Item Type: Article
Subjects: Q Science > QD Chemistry
Divisions: Fakultas Keguruan dan Ilmu Pendidikan (FKIP) > Prodi Pendidikan Kimia
Depositing User: LISA TANIA
Date Deposited: 16 Nov 2017 06:50
Last Modified: 16 Nov 2017 06:50

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