采用密度泛函方法,基于第一性原理利用广义梯度近似(GGA)对壳聚糖进行了结构优化和频率计算,比较了不同泛函形式的计算结果,并对壳聚糖与金属离子Cu2+、Mn2+、Zn2+的反应焓分别进行了计算,讨论了金属离子与壳聚糖的反应机理.结果表明,各种GGA方案中,HCTH407泛函对于壳聚糖结构的优化及O-H、N-H键均裂焓计算结果均比较准确.比较壳聚糖与各金属离子反应焓可知,壳聚糖与Cu2+、Mn2+、Zn2+结合的反应均为放热反应,壳聚糖与3种金属离子反应产物稳定性排序为Cu2+ ＞Zn2+ ＞Mn2+.
参考文献
| [1] | Fu, Fenglian;Wang, Qi .Removal of heavy metal ions from wastewaters: A review[J].Journal of Environmental Management,2011(3):407-418. |
| [2] | Repo, E.;Warcho?, J.K.;Bhatnagar, A.;Sillanp??, M. .Heavy metals adsorption by novel EDTA-modified chitosan-silica hybrid materials[J].Journal of Colloid and Interface Science,2011(1):261-267. |
| [3] | Dorota Kolodynska .Chitosan as an effective low-cost sorbent of heavy metal complexes with the polyaspartic acid[J].Chemical engineering journal,2011(2):520-529. |
| [4] | Lin Wang;Ronge Xing;Song Liu .Studies on adsorption behavior of Pb(II) onto a thiourea-modified chitosan resin with Pb(II) as template[J].Carbohydrate Polymers: Scientific and Technological Aspects of Industrially Important Polysaccharides,2010(2):305-310. |
| [5] | B.Delley .From molecules to solids with the DMol~3 approach[J].The Journal of Chemical Physics,2000(18):7756-7764. |
| [6] | Takao Tsuneda;Toshihisa Suzumura;Kimihiko Hirao .A new one-parameter progressive Colle-Salvetti-type correlation functional[J].The Journal of Chemical Physics,1999(22):10664-10678. |
| [7] | Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421. |
| [8] | A.Daniel Boese;Nicholas C.Handy .A new parameterization of exchange-correlation generalized gradient approximation functionals[J].The Journal of Chemical Physics,2001(13):5497-5503. |
| [9] | Hernandez RB;Yola OR;Merce ALR .Chemical equilibrium in the complexation of first transition series divalent cations Cu2+, Mn2+ and Zn2+ with chitosan[J].Journal of the Brazilian Chemical Society,2007(7):1388-1396. |
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