1,1,4,7,7-五(2'-苯并咪唑-2-亚甲基)三氮杂庚烷的量子化学计算

Quantum Chemistry Calculation of 1,1,4,7,7-Penta(2'-benzimidazol-2-ylmethyl)-triazaheptane

合成了多齿配体1,1,4,7,7-五(2'-苯并咪唑-2-亚甲基)三氮杂庚烷(DTPB),运用红外、紫外光谱及元素分析对其进行了结构表征,用分子力学程序构建出了DTPB的计算模型.利用Gaus-sian98量子化学计算程序优化后,在HF/6-31G基组水平上对该配体进行了量子化学计算,计算结果表明该配体能够与金属离子配位.

Multiple dentated ligand of 1,1,4,7,7-penta(2'-benzimidazol-2-ylmethyl)-triazaheptane (DTPB) was synthesized and characterized with UV, IR and elemental analysis. A calculation model of DTPB ligand was constructed by using molecular mechanics program. The quantum chemistry calculation for the ligand was performed on HF/6-31G base set after optimizing with Gaussian 98 program. The results showed that this ligand could coordinate with metal ions.