Theoretical Investigation of Triple Bonding between Transition Metal and Main Group Elements in ( h5-C5H5)(CO)2M¨¬ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb; R = Terphenyl Groups)

Bulletin of the Korean chemical society

Shigeru Nagase¹  Kentaro Yamazaki¹  Nozomi Takagi¹ 

关键词: Triple bonds;    Group 6 transition metals;    Group 14 elements;    Density functional calculations;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

To extend the knowledge of triple bonding between group 6 transition metal and heavier group 14 elements, the structural and bonding aspects of ( h5-C5H5)(CO)2MìER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb) are investigated by hybrid density functional calculations at the B3PW91 level. Substituent effects are also investigated with R = H, Me, SiH3, Ph, C6H3-2,6-Ph2, C6H3-2,6-(C6H2-2,4,6-Me3)2, and C6H3-2,6-(C6H2-2,4,6- iPr3)2.

【 授权许可】

Unknown