TY - JOUR
T1 - A computational foray into the formation and reactivity of metallabenzenes
AU - Iron, Mark A.
AU - Lucassen, André C.B.
AU - Cohen, Hagai
AU - Van Der Boom, Milko E.
AU - Martin, Jan M.L.
PY - 2004/9/22
Y1 - 2004/9/22
N2 - Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced by an organometallic fragment, have been reported in the literature. A detailed theoretical investigation on the chemistry of these complexes is presented here. This includes an evaluation of their aromaticity, the mechanisms of formation of osmium, iridium, and platinum metallabenzene complexes, and one intriguing aspect of their chemistry, the formation of cyclopentadienyl (Cp) complexes. X-ray photoelectron spectroscopy (XPS) measurements on two osmabenzene examples are also presented. In addition, diffuse functions for use with the SDD and SDB-cc-pVDZ basis set-RECP combinations are presented for the transition metals.
AB - Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced by an organometallic fragment, have been reported in the literature. A detailed theoretical investigation on the chemistry of these complexes is presented here. This includes an evaluation of their aromaticity, the mechanisms of formation of osmium, iridium, and platinum metallabenzene complexes, and one intriguing aspect of their chemistry, the formation of cyclopentadienyl (Cp) complexes. X-ray photoelectron spectroscopy (XPS) measurements on two osmabenzene examples are also presented. In addition, diffuse functions for use with the SDD and SDB-cc-pVDZ basis set-RECP combinations are presented for the transition metals.
UR - http://www.scopus.com/inward/record.url?scp=84961985288&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84961985288&partnerID=8YFLogxK
U2 - 10.1021/ja047125e
DO - 10.1021/ja047125e
M3 - Article
C2 - 15366918
AN - SCOPUS:84961985288
VL - 126
SP - 11699
EP - 11710
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 37
ER -