Abstract：
:Density functional theory (DFT) studies of Pb (II) ions interaction with biopolymer chitosan and its derivatives are presented. Schiff bases and N-alkylated/arylated derivatives of chitosan were characterized as adsorbents of lead ions and are studied at monomer level. Natural bond orbital (NBO) analysis was carried out for chitosan and derivatives to understand the donor-acceptor interactions. Molecular electrostatic potential (MEP) maps of the adsorbents were plotted with color code. Global reactivity parameters of adsorbents were calculated on the basis of frontier molecular orbital (FMO) energies. Structure of complexes formed between chitosan and derivatives with Pb (II) ion were examined at B3LYP/LanL2DZ level of DFT. The stability of the complexes are discussed based on the values of Eads. We observed that the N-reduced pyridine carboxaldehyde derivative of chitosan (RPC) forms more stable complex with Pb (II) ions than with other derivatves.
journal_name
Int J Biol Macromoljournal_title
International journal of biological macromoleculesauthors
Hassan B,Muraleedharan K,Abdul Mujeeb VMdoi
10.1016/j.ijbiomac.2015.01.006subject
Has Abstractpub_date
2015-03-01 00:00:00pages
483-8eissn
0141-8130issn
1879-0003pii
S0141-8130(15)00008-2journal_volume
74pub_type
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