TY - JOUR
T1 - Structure‐Resonance Valence Bond Theory for Ferrocenes and Ferrocenylalkyl Cations
AU - Herndon, William C.
AU - Agranat, Israel
PY - 1983
Y1 - 1983
N2 - Structure‐resonance theory can be used to derive charge distributions and bond orders in ferrocenes, open ferrocenes and α‐ferrocenylalkyl cations. These species are of interest because they are unusually accessible and stable and understanding the electronic origin of this stabilization would aid in developing bonding models for organometallic systems. The methods for carrying out the calculations will be outlined. They involve shortcuts and algorithms for counting structures. The choice of structure basis, limited to conventional principal resonance structures, will be discussed. Charges and bond orders will be compared with NMR chemical shift and X‐ray data. The unusual stabilities of the ions and the role of the metal in stabilizing positive charge will be understandable within the conventional ideas of structural organic chemistry and resonance theory. These metal‐organic systems are highly delocalized and consequently resonance stabilized to a significant degree. They can be characterized as three‐dimensional aromatic compounds.
AB - Structure‐resonance theory can be used to derive charge distributions and bond orders in ferrocenes, open ferrocenes and α‐ferrocenylalkyl cations. These species are of interest because they are unusually accessible and stable and understanding the electronic origin of this stabilization would aid in developing bonding models for organometallic systems. The methods for carrying out the calculations will be outlined. They involve shortcuts and algorithms for counting structures. The choice of structure basis, limited to conventional principal resonance structures, will be discussed. Charges and bond orders will be compared with NMR chemical shift and X‐ray data. The unusual stabilities of the ions and the role of the metal in stabilizing positive charge will be understandable within the conventional ideas of structural organic chemistry and resonance theory. These metal‐organic systems are highly delocalized and consequently resonance stabilized to a significant degree. They can be characterized as three‐dimensional aromatic compounds.
UR - http://www.scopus.com/inward/record.url?scp=84911674744&partnerID=8YFLogxK
U2 - 10.1002/ijch.198300009
DO - 10.1002/ijch.198300009
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:84911674744
SN - 0021-2148
VL - 23
SP - 66
EP - 71
JO - Israel Journal of Chemistry
JF - Israel Journal of Chemistry
IS - 1
ER -