TY - JOUR
T1 - SCF-Xα scattered-wave MO study of thorocene and uranocene
AU - Rösch, Notker
AU - Streitwieser, Andrew
N1 - Funding Information:
This w&k was supported in part by a NATO grant Nr. 1237, by the Fonds der chemischen Industrie, Germany, and by the National Science Foundation, U.S.A.
PY - 1978/1/31
Y1 - 1978/1/31
N2 - SCF-Xα scattered wave calculations are presented for di-π-cyclooctatetraenethorium (thorocene) and -uranium (uranocene). Relativistic effects are not included; nevertheless, agreement with experimental photoelectron spectra is remarkably good. The calculations show that 5f±2 orbitals of the central metal contribute to ring-metal bonding, as proposed at the time of the first preparations of these compounds, but that 6d orbitals are also at least equally important in such bonding.
AB - SCF-Xα scattered wave calculations are presented for di-π-cyclooctatetraenethorium (thorocene) and -uranium (uranocene). Relativistic effects are not included; nevertheless, agreement with experimental photoelectron spectra is remarkably good. The calculations show that 5f±2 orbitals of the central metal contribute to ring-metal bonding, as proposed at the time of the first preparations of these compounds, but that 6d orbitals are also at least equally important in such bonding.
UR - http://www.scopus.com/inward/record.url?scp=0011044582&partnerID=8YFLogxK
U2 - 10.1016/S0022-328X(00)91124-0
DO - 10.1016/S0022-328X(00)91124-0
M3 - Article
AN - SCOPUS:0011044582
SN - 0022-328X
VL - 145
SP - 195
EP - 200
JO - Journal of Organometallic Chemistry
JF - Journal of Organometallic Chemistry
IS - 2
ER -