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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

Theoretical Investigation of Triple Bonding between Transition Metal and Main Group Elements in ( h5-C5H5)(CO)2MºER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb; R = Terphenyl Groups)
Nozomi Takagi, Kentaro Yamazaki, Shigeru Nagase
Triple bonds, Group 6 transition metals, Group 14 elements, Density functional calculations
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)2MºER (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.
832 - 836
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