Bonding in Cationic MCH2+ (M = K-La, Hf-Rn): A Theoretical Study on Periodic Trends

被引：45

作者：

Zhang, Xinhao ^{[1
]}

Schwarz, Helmut ^{[1
]}

机构：

[1] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2010年 / 16卷 / 20期

关键词：

bond energy; carbenes; density functional calculations; main group elements; periodic trends; 3RD-ROW TRANSITION-METAL; GUIDED-ION-BEAM; ROOM-TEMPERATURE KINETICS; SET MODEL CHEMISTRY; FOCK HYBRID METHODS; MAIN-GROUP CATIONS; GAS-PHASE; ELECTRONIC-STRUCTURE; METHANE ACTIVATION; GOLD(I) COMPLEXES;

D O I：

10.1002/chem.201000567

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

DFT and CCSD(T) calculations have been performed to investigate the bonding situation of 54 cationic methylene complexes, MCH2+ (M = K-La, Hf-Rn). A comparison of the computed results with experimentally and CBS-QB3-derived data demonstrates the reliability of B3LYP/def2-QZVP with regard to the bond dissociation energies. Further, the bonding character of the MCH2+ complexes is revealed by geometrical and molecular-orbital (MO) analysis. The comparison of the periodic trends within the s-, p-, and d-block MCH2+ carbenes shows a pattern different for main-group versus transition-metal complexes. By combining this work with the recently reported trends for the f-block lanthanide carbenes MCH2+, a systematic and comprehensive overview can be obtained.

引用

页码：5882 / 5888

页数：7

共 9 条

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