| 中位-四[二-(3,4-羧甲氧基)苯基]卟啉及其结合Re=O的初步研究 |
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| 引用本文： | 杨玉青,宋宏涛,宋虎,蒲满飞.中位-四[二-(3,4-羧甲氧基)苯基]卟啉及其结合Re=O的初步研究[J].计算机与应用化学,2011,28(2). |
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| 作者姓名： | 杨玉青 宋宏涛 宋虎 蒲满飞 |
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| 作者单位： | 中国工程物理研究院,四川,绵阳,621900 |
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| 基金项目： | 中国工程物理研究院科学技术发展基金(2008B0301022); 核物理与化学研究所科学技术创新基金(2009CX02) |
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| 摘 要： | 用密度泛函理论的B3LYP法,将中位-四二-(3,4-羧甲氧基)苯基]卟啉及结合Re=O分子的几何构型优化,初步理论研究其前沿轨道和能量等。证明,与单独的卟吩环相比,T_(3,4)CPP的卟吩环平面性良好,环上的结构参数变化很小;Re=O与T_(3,4)CPP卟吩环的结合能明显大于与T_(3,4)CPP侧链羧基的结合能,且前者所形成配合物的稳定性显然高于后者,说明T_(3,4)CPP与~(188)Re=O结合的位点应在卟吩环上,而不在侧链羧基上。T_(3,4)CPP卟吩环结合Re=O而形成配合物的结构参数,与Vicente等Zn-卟啉衍生物的测定值相近。在卟吩环上配位时,T_(3,4)CPP卟吩环上的电荷重新分布,卟吩环碳原子的电子向4个氮原子转移:配位后,卟吩环的几何构型略收缩(0.14 A-0.19 A)和马鞍形扭转(5.7°)。
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| 关 键 词： | 密度泛函 中位-四[二-(3 4-羧甲氧基)苯基]卟啉 ~(188)Re=O |
A preliminary theoretical study on T3,4CPP and its combination with Re=O |
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| Yang Yuqing,Song Hongtao,Song Hu,Pu Manfei.A preliminary theoretical study on T3,4CPP and its combination with Re=O[J].Computers and Applied Chemistry,2011,28(2). |
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| Authors: | Yang Yuqing Song Hongtao Song Hu Pu Manfei |
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| Affiliation: | Yang Yuqing,Song Hongtao,Song Hu and Pu Manfei (Chinese Academy of Engineering Physics,P.O.Box 919-230,Mianyang,621900,Sichuan,China) |
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| Abstract: | The molecular structure of meso-tetrakis3,4-bis(carboxymethyleneoxy)phenyl porphyrin(T_(3,4)CPP) and the combination of Re=O with T34CPP are studied using the DFT(density functional theory) with B3LYP method.Their optimum geometry structures,FMO(foreside molecular orbital) and combination energy are calculated and analyzed.It shows that the porphin ring in T_(3,4)CPP keeps good planarity and exactly similar geometry with separate porphin ring.It also shows that the combination energy of Re=O with T_(3,4)CP... |
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| Keywords: | density functional theory T_(3 4)CPP ~(188)Re=O |
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