CAJ | 학술논문

利用Gaussian03W程序，在LANL2DZ基组，对三羰基茂卤钼复合物进行理论研究，进行了全结构优化复合物体系的构型，振动频率分析结果表明复合物体系的结构稳定，在此基础上进行单点计算，结果表明，钼原子位于环戊二烯环上形成半夹心结构。复合物的键角、键长、Wiberg键级、原子电荷和体系能及前沿分子轨道组成分析表明，钼原子与环戊二烯之间通过p-π和d-π作用形成“氢键”，环戊二烯碳上的p电子向钼原子的d轨道转移，形成电荷转移复合物。
이용Gaussian03W정서，재LANL2DZ기조，대삼탄기무서목복합물진행이론연구，진행료전결구우화복합물체계적구형，진동빈솔분석결과표명복합물체계적결구은정，재차기출상진행단점계산，결과표명，목원자위우배무이희배상형성반협심결구。복합물적건각、건장、Wiberg건급、원자전하화체계능급전연분자궤도조성분석표명，목원자여배무이희지간통과p-π화d-π작용형성“경건”，배무이희탄상적p전자향목원자적d궤도전이，형성전하전이복합물。
A theoretical investigation of the title complexes as a structural unit was carried out using Gaussian 03W at LANL2DZ level. The possible geometries of the tricarbonylcyclopentadienyl halogen molybdenum complexes has been optimized. The cal- culated vibrational frequency show that the structures are reasonable. The most stable geometries of complexes are the configu ration where the molybdenum is located above the cyclopentadienyl ring by optimization and the single point energy calculation. The bond lengths, wiberg bond order,bond angle, atomic charge, the energies and the composition of the frontier molecular or- bitals of the complexes indicate that the interaction between molybdenum and cyclopentadienyl involve p-π and d-π interaction. Electron is transferred from the p orbital of carbon （cyclopentadienyl） to d orbital of molybdenum,and thus gives charge transfer complexes. The molybdenum- cyclopentadienyl complexes are similar to hydrogen bonding.