有机金属化合物的分子轨道理论。十三。锰和铼卤代五羰基化合物的电子结构和反应性

David A. Brown, W. J. Chambers
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引用次数: 4

摘要

应用自洽电荷和构型分子轨道(SCCC-MO)方法讨论了卤代五羰基锰和铼的电子结构。计算量如轨道能量和重叠居群与实验量如光电离光谱和振动力常数之间具有良好的相关性。通过解离机制进行的羰基取代的相对反应活性也发现与M-C重叠居群具有令人满意的相关性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular orbital theory of organometallic compounds. Part XIII. Electronic structures and reactivities of halogenopentacarbonyl compounds of manganese and rhenium
The electronic structures of halogenopentacarbonyl-manganese and -rhenium are discussed by application of the self-consistent charge and configuration molecular orbital (SCCC–MO) method. Good correlation between calculated quantities such as orbital energies and overlap populations and experimental quantities such as photoionization spectra and vibrational force constants are obtained. The relative reactivities of this series to carbonylsubstitution which proceeds by a dissociative mechanism is also found to correlate with M–C overlap populations in a satisfactory manner.
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