Reactions of methane with hafnium atoms: CH2=HfH2, agostic bonding, and (CH3)(2)HfH2

Cho HG; Wang XF; Andrews L

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Reactions of methane with hafnium atoms: CH2=HfH2, agostic bonding, and (CH3)(2)HfH2

机译：甲烷与ha原子的反应：CH2 = HfH2，原子键和（CH3）（2）HfH2

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Laser-ablated hafnium atoms react with methane to form the methylidene complex CH2=HfH2. The activation of a second CH4 molecule forms (CH3)(2)HfH2 particularly on sample annealing. These molecules are identified from infrared spectra by isotopic substitution (CH4, (CH4)-C-13, CD4, CH2D2) and comparison to DFT frequency calculations. The computed structure for singlet ground state CH2=HfH2 shows CH2 and HfH2 distortion and evidence for agostic bonding (angle H-C-Hf, 95.6 degrees), which is more stable than the symmetrical nonagostic structure. The CHD=HfHD isotopic molecules provide experimental evidence for agostic bonding distortion. In addition, changes within the absorptions of the CHD=HfHD isotopic molecules on annealing the argon matrix to 20-26 K demonstrates facile interchange of the agostic bonding positions.

机译：激光烧蚀的atoms原子与甲烷反应形成亚甲基配合物CH2 = HfH2。第二个CH4分子的活化会形成（CH3）（2）HfH2，尤其是在样品退火时。通过同位素取代（CH4，（CH4）-C-13，CD4，CH2D2）从红外光谱中识别这些分子，并与DFT频率计算进行比较。单重态基态CH2 = HfH2的计算结构显示CH2和HfH2畸变，并且证明了胶结（角H-C-Hf为95.6度），它比对称的非胶结结构更稳定。 CHD = HfHD同位素分子为扭曲键畸变提供了实验证据。此外，在将氩气基质退火至20-26 K时，CHD = HfHD同位素分子的吸收范围内的变化表明，容易发生交联键位置的互换。

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《Organometallics》 |2005年第12期|共8页
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Cho HG; Wang XF; Andrews L;
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正文语种 eng
中图分类有机化学;
关键词
LASER-ABLATED TITANIUM; MOLECULAR-ORBITAL METHODS; SOLID ARGON MATRIX; METHYL-FLUORIDE; HYDROGEN MIGRATION; ALKYLIDENE COMPLEX; INFRARED-SPECTRA; ZIRCONIUM ATOMS; METAL CARBENES; ACTIVATION;

机译：激光烧蚀钛;分子轨道方法;固体氩矩阵;氟甲烷;氢迁移;亚烷基络合物;红外光谱;锆原子;金属碳原子;活化;

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1. Reactions of methane with hafnium atoms: CH2=HfH2, agostic bonding, and (CH3)(2)HfH2 [J] . Cho HG, Wang XF, Andrews L Organometallics . 2005,第12期

机译：甲烷与ha原子的反应：CH2 = HfH2，原子键和（CH3）（2）HfH2
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Reactions of methane with hafnium atoms: CH2=HfH2, agostic bonding, and (CH3)(2)HfH2

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