TY - JOUR
T1 - Discovery of hexacoordinate hypervalent carbon compounds
T2 - Density functional study
AU - Kikuchi, Yasuaki
AU - Ishii, Motoki
AU - Akiba, Kin ya
AU - Nakai, Hiromi
PY - 2008/7/20
Y1 - 2008/7/20
N2 - The existence of hexacoordinate hypervalent carbon compounds is discovered theoretically. Kohn-Sham orbitals related to three-center four-electron bonds are obtained for a compound, in which two 2,6-bis(p-methylphenyloxymethyl)phenyl groups are bonded to a carbon atom. Estimated bond energies confirm the existence of the hypervalent bond between carbon and oxygen atoms.
AB - The existence of hexacoordinate hypervalent carbon compounds is discovered theoretically. Kohn-Sham orbitals related to three-center four-electron bonds are obtained for a compound, in which two 2,6-bis(p-methylphenyloxymethyl)phenyl groups are bonded to a carbon atom. Estimated bond energies confirm the existence of the hypervalent bond between carbon and oxygen atoms.
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U2 - 10.1016/j.cplett.2008.05.079
DO - 10.1016/j.cplett.2008.05.079
M3 - Article
AN - SCOPUS:46849114752
VL - 460
SP - 37
EP - 41
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -