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运用G98W程序,采用Lanl2dz基组,对茂金属配合物[(Me5Si2C5H4)MoBz(CO)3]进行从头算研究,探讨配合物结构单元的稳定性、分子轨道能量、原子电荷布居规律,以及一些前沿分子轨道的组成特征等,结果表明,标题配合物结构在能量上是较稳定的,作为结构单元而存在。对标题配合物的振动基频进行了与实测红外光谱对比,归属了它们的振动频率,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。
The ab initio study of the metallocene complex [(Me5Si2C5H4) MoBz (CO) 3] using the G98W program and the Lanl2dz basis set has been carried out to investigate the stability of the structural unit of the complex, the molecular orbital energy, the law of the atomic charge, and some The results show that the title complex is energetically stable and exists as a structural unit. The vibrational fundamental frequencies of the title complexes were compared with the measured infrared spectra, and their vibration frequencies were assigned. The fundamental frequencies of the complexes were discussed and the theoretical calculation of the vibration frequency was calibrated.