Computational and experimental studies of molecularly imprinted polymers for organochlorine pesticides heptachlor and DDT

Singh, K and Balasubramanian, S and Amitha Rani, BE (2012) Computational and experimental studies of molecularly imprinted polymers for organochlorine pesticides heptachlor and DDT. Current Analytical Chemistry, 8 (4). pp. 562-568. ISSN 1875-6727

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Abstract

Molecularly imprinted polymers were synthesized to screen suitable functional monomers for the detection of organochlorine pesticides, heptachlor and DDT. Three functional monomers i.e., methacrylic acid (MAA), 4-vinyl pyridine (4VP) and styrene were investigated. Rebinding experiments show that while MAA is best for the detection of heptachlor, 4-vinyl pyridine suits well for DDT. The experimental findings are corroborated through density functional theory calculations. Molecular complexes of the monomer-pesticide were investigated for their binding energies. Computed binding energies agreed well with the experimentally obtained imprinting factors. The computed structures have been examined for the nature of interactions which stabilize the complex. Electrostatic interactions, studied through potential maps are able to explain the observed stabilization of the complexes.

Item Type: Journal Article
Uncontrolled Keywords: Density functional theory;Functional monomers;Molecularly imprinted polymers (MIPs);Organochlorine pesticides (OCPs);Solid phase extraction;Template
Subjects: AERONAUTICS > Aeronautics (General)
CHEMISTRY AND MATERIALS > Chemistry and Materials (General)
Division/Department: Other, Other, Surface Engineering Division
Depositing User: Ms. Alphones Mary
Date Deposited: 04 Apr 2013 14:09
Last Modified: 30 May 2014 13:52
URI: http://nal-ir.nal.res.in/id/eprint/11570

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