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Campbell, C,McArdle, P,Cunningham, D,Burke, LA
1998
November
Inorganic Chemistry Communications
Structure and bonding in some derivatives of (eta(4)-norbornadiene)Fe(CO)(3)
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iron complexes carbonyl complexes density functional calculations
1
421
423
Density functional calculations suggest that the 2,3-dicyano derivative of (eta(4)-C7H8)Fe(CO)(3), C7H8 = norbomadiene, has trigonal bipyramidal ground and transition states with an energy barrier to CO exchange of 5.4 kcal/mol. In contrast the crystal structure of (eta(4)- C7H6(CO2Et)(2))Fe(CO)P(OEt)(3)PPh3 has square pyramidal geometry. (C) 1998 Elsevier Science S.A. All rights reserved.
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