Vol 6, No 4 (2015) > Chemical Engineering >

The Development of Molecular Imprinting Technology for Caffeine Extraction

Faizatul Shimal Mehamod, Ku Halim Ku Bulat, Noor Fadilah Yusof, Nor Amira Othman



Molecularly Imprinted Polymers (MIPs) is a type
of macromolecule formed by application of molecularly imprinting technology,
which creates cavities in synthetic polymeric matrices which are highly
selective to an imprinted template. MIPs were synthesized
experimentally using methacrylic acid
(MAA), divinylbenzene-80 (DVB-80), azobisisobutyronitrile (AIBN) and methanol as
a monomer, cross-linker, initiator and porogen,
respectively. The Non-Imprinted Polymer (NIP) was produced simultaneously to serve as a control polymer. The rational design
approach was theoretically conducted by Ab Initio Molecular Orbital Studies using Gaussian 09 computational software package
at the theoretical level of DFT B3LYP/6-31 (d,p). The basis set is used to
optimize the number of monomers and their binding site with the template. In
both studies, MIPs were prepared with different ratios of template to monomer
form a complex of 1:3, 1:4 and 1:5. Experimentally, the MIPs synthesized via precipitation polymerization
technique produced homogenous spherical beads distribution where the complex
1:3 gave the best. Theoretical studies support this experimental finding where
the complex 1:3 gave the highest interaction energy between caffeine and MAA,
-45.29 kJ/mol followed by 1:4, -43.52 kJ/mol and 1:5, -43.11 kJ/mol.

Keywords: Caffeine; Computational study; Extraction; Molecularly Imprinted Polymers (MIPs); Monomer-template interaction

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