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借助于密度泛函理论的B3LYYP方法,对壳聚糖及壳聚糖结合ReO的配合物((CTS)_2-ReO,(CTS)_4-ReO)进行结合结构优化、Mulliken电荷、前沿轨道、相关能量的计算。结果表明:壳聚糖结合ReO的配合物前后,壳聚糖六元环结构基本不变,N(8)-C(4)和O(10)-C(3)键的键长有所增长;由壳聚糖结合ReO的配合物((CTS)_2-ReO,(CTS)_4-ReO)的结合能及结合后配合物的前沿轨道能量差可推断配合物(CTS)_2-ReO和配合物(CTS)_4-ReO均可以形成,而形成配合物(CTS)4-ReO的可能性更大;配合物(CTS)2-ReO和配合物(CTS)_4-ReO形成时,壳聚糖环上的电荷发生了重新分布,电子由壳聚糖1位的羟甲基上向氨基的氮原子和Re原子移动。
Based on the B3LYYP method of density functional theory, the binding structure optimization, Mulliken charge, frontier orbital, correlation of (CTS) _2-ReO and (CTS) _4-ReO with chitosan and ReO- Calculation of energy. The results showed that the structure of the six-membered ring of chitosan did not change before and after chitosan complexed with ReO, and the bond lengths of N (8) -C (4) and O (10) -C (CTS) _2-ReO, (CTS) _4-ReO) and the difference of the frontier orbital energies of the bound complexes (CTS) _4-ReO and CTS 4-ReO are more likely to form. When the complex (CTS) 2-ReO and complex (CTS) _4-ReO are formed, the chitosan The ring charge redistribution, the electron from the hydroxymethyl chitosan 1 to the amino nitrogen atoms and Re atoms move.