TY - JOUR
T1 - Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)
AU - Atsumi, Teruo
AU - Abe, Tomohiro
AU - Akiba, Kin Ya
AU - Nakai, Hiromi
PY - 2010/8/26
Y1 - 2010/8/26
N2 - The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.
AB - The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.
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U2 - 10.1246/bcsj.20100027
DO - 10.1246/bcsj.20100027
M3 - Article
AN - SCOPUS:77955828062
VL - 83
SP - 892
EP - 899
JO - Bulletin of the Chemical Society of Japan
JF - Bulletin of the Chemical Society of Japan
SN - 0009-2673
IS - 8
ER -