CAJ | 학술논문

文章采用B3LYP、B3P86、MPW1PW91、M06等密度泛函方法对CpW（CO）2（μ‐CO）（μ‐PPh2）Fe（CO）3进行几何结构全优化及频率分析以确定其平衡构型的热力学稳定性．通过比较发现，密度泛函方法M06能够更好地评价W‐Fe双金属磷桥联配合物．CpW （CO ）2（μ‐CO ）（μ‐PPh2） Fe（CO）3中存在较弱的金属‐金属（W‐Fe）共价单键，成键方式主要为BD （1）W‐Fe→BD*（1）W‐Fe ．金属W及Fe分别与羰基成键，金属W与羰基间存在较强的共价单键，而金属Fe与羰基键较弱，是弯曲的，其键曲率大于1．
문장채용B3LYP、B3P86、MPW1PW91、M06등밀도범함방법대CpW（CO）2（μ‐CO）（μ‐PPh2）Fe（CO）3진행궤하결구전우화급빈솔분석이학정기평형구형적열역학은정성．통과비교발현，밀도범함방법M06능구경호지평개W‐Fe쌍금속린교련배합물．CpW （CO ）2（μ‐CO ）（μ‐PPh2） Fe（CO）3중존재교약적금속‐금속（W‐Fe）공개단건，성건방식주요위BD （1）W‐Fe→BD*（1）W‐Fe ．금속W급Fe분별여탄기성건，금속W여탄기간존재교강적공개단건，이금속Fe여탄기건교약，시만곡적，기건곡솔대우1．
The complex CpW(CO)2 (μ‐CO)(μ‐PPh2 )Fe(CO)3 was investigated theoretically by four DFT methods .Computational results revealed that the most accurate structural parameters could be predic‐ted by M06/GEN level of theory .AIM and NBO analysis have been done to probe the W‐Fe bond and the metal‐carbonyl interaction in the complex CpW(CO)2 (μ‐CO)(μ‐PPh2 )Fe(CO)3 .There is a W‐Fe bond ,a Fe‐carbonyl bond and a W‐carbonyl bond in the complex ,respectively .T he formation of the W‐Fe bond ac‐companies the dominant charge transfer interactions BD (1)W‐Fe→BD*(1)W‐Fe .Compared with the W‐carbonyl bond covalent bond ,there is a weak bend Fe‐carbonyl bond in the complex CpW(CO)2 (μ‐CO)(μ‐PPh2 )Fe(CO )3 .