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Adsorption affinity of certain biomolecules onto polymeric resins: Interpretation from molecular orbital theory
Authors:Monali Dutta Saikia  NN Dutta
Institution:

aDepartment of Chemistry, Indian Institute of Technology, Guwahati, North Guwahati 781 039, Assam, India

bDepartment of Chemical Engineering, Indian Institute of Technology, Guwahati, North Guwahati 781 039, Assam, India

Abstract:Molecular interactions have been studied for adsorption of certain biomolecules in aqueous solutions using two different types of polymeric resins as adsorbents. Molecular modeling study is based on molecular orbital theory. Adsorption affinity expresses as the slope of the linear region of the isotherm for a solute is found to be different for different adsorbents, and this difference can be interpreted from the differences in sorbent surface chemistry and morphological structure. The adsorptive interaction on the polymeric resins computed on the basis of frontier orbital theory seems to correlate well with the experimentally measured adsorption affinity. Electronic states of adsorbent and adsorbate were calculated using the semiempirical molecular orbital (MO) method from which energy of adsorption in aqueous solution was estimated. It was found that charge transfer interaction plays an important role in the adsorption of certain biomolecules on aqueous solution. The experimentally measured enthalpy of adsorption seems to correlate well with the adsorptive interaction energy computed from molecular orbital theory.
Keywords:Adsorption  Alkaloids  Beta-lactam antibiotics  Adsorptive interaction  MO calculations
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