Understanding the Bonding Nature of the Complex CpW(CO)2 (μ-CO)(μ-PPh2)Fe(CO)3：A Theoretical Study
WANG Ju
SHI Xiaoqin
LI Yaping
Abstract：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 .
Keywords：DFTMetal-metal bondMetal-carbonyl bondNBOAIM
Publication Date：2015-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：6( 47-52 )