Malaysian Journal of Analytical Sciences Vol 19 No 4 (2015): 866 - 873

 

 

 

COMPUTATIONAL MODELLING AND SYNTHESIS OF MOLECULAR IMPRINTED POLYMER FOR RECOGNITION OF NITRATE ION  

 

(Pemodelan Perkomputeran dan Sintesis Polimer Molekul Tercetak bagi Pengenalan Ion Nitrat)

 

Noorhidayah Ishak^1*, Mohd Noor Ahmad¹, Azalina Mohamed Nasir¹, A.K.M Shafiqul Islam²

 

¹School of Material Engineering

Universiti Malaysia Perlis,

Kompleks Pusat Pengajian Jejawi 2, Taman Muhibbah, 02600 Jejawi, Arau, Perlis Malaysia

²Faculty of Engineering Technology,

Universiti Malaysia Perlis, 02100 Sungai Chuchuh, Padang Besar, Perlis Malaysia

 

*Corresponding author: noorhidayahishak@gmail.com

 

 

Received: 23 November 2014; Accepted: 27 June 2015

 

 

Abstract

Molecular imprinting technology is used to synthesize receptor, have high recognition toward target molecules. Computational modeling is a useful technique to study the interaction between template and functional monomer to choose their suitable ratio during molecular imprinted polymer synthesis. The interaction energy between template and monomer was calculated using AM1 (Austin Model) semi empirical method within Restricted Hartree Fock (RHF) formalism. The results obtained from computational study shows methacrylic acid (functional monomer) has highest interaction toward isobutylnitrate (template) with the mole ratio of 3:1. The nitrate imprinted and non-imprinted polymers were synthesized using bulk polymerization method using 2,2’-azoisobutyrnitrile (AIBN) as initiator and ethylene glycol dimethacrylate (EGDMA) as crosslinker. The MIP and NIP were characterized using Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). The binding capacity and kinetic adsorption were performed using UV-vis spectroscopy. The binding capacity show nitrate imprinted polymer effectively recognizes nitrate ion in aqueous solution.

 

Keywords: adsorption studies, computational design, molecular imprinted polymer, nitrate ion

 

Abstrak

Teknologi molekul tercetak adalah satu pendekatan untuk mensintesis reseptor, yang mempunyai pengenalan tinggi terhadap molekul sasaran. Pemodelan pengiraan adalah teknik yang berguna untuk mengkaji interaksi antara templat dan monomer berfungsi untuk memilih nisbah sesuai mereka semasa sintesis polimer molekul dicetak. Tenaga interaksi antara templat dan monomer telah dikira menggunakan AM1 (Austin Model) kaedah empirikal dalam separuh Terhad Fock (RHF) formalisme. Keputusan yang diperolehi daripada kajian pengiraan menunjukkan bahawa asid metakrilik (monomer berfungsi) mempunyai interaksi tertinggi ke arah isobutilnitrat (templat) dengan nisbah mol 3: 1. Nitrat yang dicetak dan polimer bukan dicetak telah disintesis menggunakan kaedah pempolimeran pukal menggunakan 2,2'-azoisobutyrnitrile (AIBN) sebagai pemula dan dermatitis (EGDMA) sebagai agen penyilangan.  MIP dan PIN telah dicirikan menggunakan Fourier mengubah inframerah (FTIR) spektroskopi dan mikroskop imbasan elektron (SEM). Kapasiti mengikat dan penjerapan kinetik telah dijalankan menggunakan UV-vis spektroskopi. Kapasiti mengikat menunjukkan nitrat polimer dicetak cekap mengenali ion nitrat dalam larutan akueus.

 

Kata kunci: kajian penjerapan, reka bentuk pengkomputeran, polimer dicetak molekul, ion nitrat

 

References

1.       Nitrate and Nitrite: Health Information Summary, (2006). New Hampshire Departmental of Environmental Services. Retrieved from http://des.nh.gov/organization/commissioner/pip/factsheets/ard/index.htm

2.       Jalal K.C.A., Zahangir M.D., Matin W.A., Kamaruzzaman B.Y., Akbar J. and Toffazel H., (2011).  Removal of nitrate and phosphate from municipal waste water sludge by Chorella Vulgaris, Spirulina Platensis and Scenedemus Quadricanda, IIUM Engineering Journal 12(4):125-132.

3.       Cheong WJ., Yang SH. and Ali F., (2013). Molecular imprinted polymers for separation science: A review of reviews, Journal of Separation Science 36: 609–628.

4.       Ivari S.A.R, Darroudi A., Zafar M.H.A, Zohuri G. and Ashraf N., (2012). Ion Imprinted polymer based potentiometric sensor for the trace determination of Cadmium (II) ions. Arabian Journal of Chemistry (In Press).

5.       Farrington K. and Regan F. (2007). Investigation of the nature of MIP recognition: The development and characterization of a MIP for ibuprofen, Biosensors & Bioelectronics 22: 1138-1146.

6.       Kugimiya A. and Takei H. (2006). Preparation of molecularly imprinted polymers with thiourea group for phosphate, Analytica Chimica Acta 564: 179-183.

7.       Iqmal T, Ahmad M.N., Shafiqul Islam A.K.M. and Arbain D, (2012). Molecular modeling and experimental study on the interaction between quarcetin and methacrylic acid, The 2^nd International Malaysia-Ireland Joint Symposium on Engineering, Science and Business 2012: 1160-1168.

8.       Gvozdic V., Tomisic V., Butorac V. and Simeon V., (2009). Association of nitrate ion with metal cations in aqueous solution: a UV-Vis spectrometric and factor-analytical study, Croatica Chemica  Acta 82: 553-559.

9.       Tadi K. K. and Motghare R.V. (2013). Potentiometric selective recognition of oxalic acid based on molecular imprinted polymer, International Journal of Electrochemical Science 8: 3197-3211.

10.    Ahamed M.E.H, Mbianda X.Y., Mulaba-Bafubiandi A.F. and Marjanovic L., (2013). Ion imprinted polymers for the selective extraction of silver(I) ions in aqueous media: Kinetic modeling and isotherm studies,  Reactive and Functional Polymers73: 474-483.

11.    Smith B (1999). Infrared spectral interpretation a systematic approach, CRC Press Boca Raton London New York Washington, D.C.

12.    Yusof N.A,  Rahman S.K.A, Hussein M.Z and Ibrahim N.A, (2013). Preparation and Characterization of Molecularly Imprinted Polymer as SPE Sorbent for Melamine Isolation, Polymers 5: 1215-1228.

13.    Sadeghi S. and Jahani M. (2013). Selective solid-phase extraction using molecular imprinted polymer sorbent for the analysis of Florfenicol in food samples, Food Chemistry 141: 1242-1251.

14.    Kan X., Zhao Q., Zhang Z., Wang Z. and Zhu J.J., (2008). Molecularly imprinted polymers microsphere by precipitation polymerization for hydroquinone recognition, Talanta 75: 22-26.