TY - JOUR
T1 - CC Triple-bond stabilization in three-membered ring compounds
T2 - Boriryne, dilithiumcyclopropyne and berylliryne
AU - Frenking, Gemot
PY - 1984/10/16
Y1 - 1984/10/16
N2 - Ab initio calculations have been performed on the title compounds. At 3-21G, boriryne is not a minimum on the potential energy hypersurface. The 3-21G optimized minimum of dilithiumcyclopropyne corresponds to dilithiumcyclopropenylidene with a planar tetracoordinated carbon atom and CC bond lengths intermediate between single and double bonds. Berylliryne is calculated to be a stable molecule, being the global minimum at the C2 Be energy hypersurface at MP2/6-31G*//6-31G* with a CC bond length of 1.258 Å.
AB - Ab initio calculations have been performed on the title compounds. At 3-21G, boriryne is not a minimum on the potential energy hypersurface. The 3-21G optimized minimum of dilithiumcyclopropyne corresponds to dilithiumcyclopropenylidene with a planar tetracoordinated carbon atom and CC bond lengths intermediate between single and double bonds. Berylliryne is calculated to be a stable molecule, being the global minimum at the C2 Be energy hypersurface at MP2/6-31G*//6-31G* with a CC bond length of 1.258 Å.
UR - http://www.scopus.com/inward/record.url?scp=0345196727&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(84)80265-1
DO - 10.1016/0009-2614(84)80265-1
M3 - 文章
AN - SCOPUS:0345196727
SN - 0009-2614
VL - 111
SP - 529
EP - 532
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -