甲-基协调聚合物:向金属-有机电子
Delia A Haynes1, Laura J van Laeren1, Orde Q Munro2
1Department of Chemistry and Polymer Science, Stellenbosch University , Private Bag X1, Matieland 7602, South Africa.
Journal of the American Chemical Society
|September 20, 2017
概括
这项研究详细介绍了一种由四和py-DTDA基组成的新型一维协调聚合物 (CP). CP 呈现分数电子转移和独特的共振混合结构,表明电子设备的潜力.
科学领域:
- 协调化学
- 材料科学
- 有机电子产品
背景情况:
- 协调聚合物 (CP) 具有可调节的电子特性.
- 金属离子和有机基的组合为新型电子材料提供了机会.
- 在材料研究中,已知的成分是四甲 (Co(TPP)) 和py-DTDA基.
研究的目的:
- 使用Co(TPP和py-DTDA合成和表征一种新的一维协调聚合物 (CP3).
- 研究产生的CP的电子结构和粘合特性.
- 探索该CP在电子设备中的潜在应用.
主要方法:
- 从S=1/2 Co(TPP和S=1/2 4-(4'-pyridyl) -1,2,3,5-dithiadiazolyl (py-DTDA) 基中合成一个一维协调聚合物 (CP3).
- 用X射线结晶学和光谱分析来确定结构和电子性质.
- 密度函数理论 (DFT) 计算以建模电子状态和带结构.
主要成果:
- 一种新的一维协调聚合物 (CP3) 成功合成,具有异常长的S-S键.
- 这种结合涉及非整数的氧化还原状态,其公式为[Co(TPP) 0.5+和py-DTDA0.5-.
- DFT的计算显示了金属到联体电荷转移 (MLCT) 和足够长的寡合体的带间隙为0.669(6) eV.
- 不同的溶剂条件导致了不同的物种:二磁性S结合添加物 (3a),二磁性N结合复合物 (3b),以及在DMSO中的紫色Co (III) 复合物.
结论:
- 合成的CP表现出独特的电子特性,原因是部分电子转移和共振混合键.
- 该材料在电子设备中的应用具有前景,其计算带结构和状态密度的支持.
- 这项研究强调了Co ((TPP) 和py-DTDA在制造功能协调聚合物的多功能性.
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