TY - JOUR
T1 - Stable pentacoordinate carbocations
T2 - Structure and bonding
AU - Fernández, Israel
AU - Uggerud, Einar
AU - Frenking, Gernot
PY - 2007
Y1 - 2007
N2 - We report that only elements more electropositive than carbon (Group 13, 14, and Be) form stable symmetrical HnE-CH3-EH n+ structures (E = Group 1, 2, 13, or 14 element) with a planar CH3 group symmetrically bonded to two EHn moieties, in analogy with prototypical SN2 transition structures. Analysis of the bonding situation of these pentacoordinate carbon molecules was studied by means of an energy decomposition analysis (EDA) of the interaction energy. This shows that HE-CH3-EHn+ molecules can be viewed as being composed of one CH3 group that is o-covalently bonded to two EHn groups forming a three-center, two-electron bond.
AB - We report that only elements more electropositive than carbon (Group 13, 14, and Be) form stable symmetrical HnE-CH3-EH n+ structures (E = Group 1, 2, 13, or 14 element) with a planar CH3 group symmetrically bonded to two EHn moieties, in analogy with prototypical SN2 transition structures. Analysis of the bonding situation of these pentacoordinate carbon molecules was studied by means of an energy decomposition analysis (EDA) of the interaction energy. This shows that HE-CH3-EHn+ molecules can be viewed as being composed of one CH3 group that is o-covalently bonded to two EHn groups forming a three-center, two-electron bond.
KW - Bond theory
KW - Carbocations
KW - Energy decomposition
KW - Hypervalent compounds
KW - Quantum chemistry
UR - http://www.scopus.com/inward/record.url?scp=35348992196&partnerID=8YFLogxK
U2 - 10.1002/chem.200700744
DO - 10.1002/chem.200700744
M3 - 文章
AN - SCOPUS:35348992196
SN - 0947-6539
VL - 13
SP - 8620
EP - 8626
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 30
ER -