A density functional study of C-60 transition metal complexes

Nunzi F.; Re N.; Floriani C.; Sgamellotti A.

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A density functional study of C-60 transition metal complexes

机译：C-60过渡金属配合物的密度泛函研究

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Density functional calculations have been performed on (PH3)(2)M(eta(2)-C-60) (M = Ni, Pd, Pt) complexes. The optimized geometries have been found in good agreement with the X-ray experimental data. The electronic structure has been analyzed in terms of the Chatt-Dewar-Duncanson model, and the contribution from pi back-donation was found to dominate over that from a donation for all three complexes. Reliable values for the metal fullerene bond dissociation energies have been calculated and found higher than the corresponding metal ethylene complexes, but lower than metal tetrafluoro- and tetracyanoethylene complexes. [References: 44]

机译：对（PH3）（2）M（eta（2）-C-60）（M = Ni，Pd，Pt）复合物进行了密度泛函计算。已经发现优化的几何形状与X射线实验数据高度吻合。已经根据Chatt-Dewar-Duncanson模型对电子结构进行了分析，并且发现pi反捐赠的贡献比这三个复合物的捐赠都重要。已经计算出金属富勒烯键解离能的可靠值，并且该值高于相应的金属乙烯络合物，但低于金属四氟-和四氰基乙烯络合物。 [参考：44]

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《Organometallics》 |2000年第9期|共7页
作者
Nunzi F.; Re N.; Floriani C.; Sgamellotti A.;
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正文语种 eng
中图分类有机化学;有机质材料;
关键词
Soccer-ball framework; Electronic-structure; Molecular-structure; Buckminsterfullerene c60; Bond strengths; Abinitio mo; Gas-phase; Energies; Crystal; Ligand;

机译：足球框架;电子结构;分子结构;Buckminster富勒烯c60;键合强度;阿比尼托莫;气相;能量;晶体;配体;

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1. A density functional study of C-60 transition metal complexes [J] . Nunzi F., Re N., Floriani C., Organometallics . 2000,第9期

机译：C-60过渡金属配合物的密度泛函研究
2. Synthetic and structural studies on transition metal fullerene complexes containing phosphorus and arsenic ligands: Crystal and molecular structures of (eta(2)-C-60)M(dppf) (dppf=1,1'-bis(diphenylphosphino)ferrocene; M = Pt, Pd), (eta(2)-C-60)Pt(AsPh [J] . Song LC., Wang GF., Liu PC., Organometallics . 2003,第22期

机译：含磷和砷配体的过渡金属富勒烯配合物的合成和结构研究：（eta（2）-C-60）M（dppf）（dppf = 1,1'-双（二苯基膦基）二茂铁的晶体和分子结构; M = Pt，Pd），（eta（2）-C-60）Pt（AsPh
3. Formation of Coinage-Metal ... Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M-3 = Cu, Ag, and Au) and C-60 through Relativistic Density Functional Theory Calculations [J] . Olea Ulloa Carolina, Ponce-Vargas Miguel, Munoz-Castro Alvaro The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第43期

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4. Density Functional Theory Study of the Effect of 3d and 4d Transition Metals on NaMgH3 Complex Metal Hydride for Hydrogen Storage Applications [C] . Fernando Soto, Daniela S. Mainardi AIChE annual meeting . 2011

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5. Density functional theory study of photo-induced transient states in selected transition metal complexes. [D] . Novozhilova, Irina Vasilievna. 2003

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6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

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7. Density Functional Theory Study of Transitional Metal Macrocyclic Complexes\u2019 Dioxygen-Binding Abilities and Their Catalytic Activities toward Oxygen Reduction Reaction [O] . Shi, Zheng, Zhang, Jiujun 2007

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A density functional study of C-60 transition metal complexes

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