TY - JOUR
T1 - Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices
AU - Imamura, Akira
AU - Aoki, Yuriko
PY - 2013/12/18
Y1 - 2013/12/18
N2 - Polyyne oligomers (H2CnH2), with CH 2 group at each end of the oligomer, have been found to give helical molecular orbitals for the HOMO and LUMO and other molecular orbitals around the HOMO and LUMO when the two CH2 groups are tilted from their equilibrium positions. This can be explained by the changes in the symmetry of H2C2m+1H2 from D 2d to D2, the former having degenerate molecular orbitals but the latter having non-degenerate orbitals. These helical molecular orbitals have been pointed out as being a kind of molecular device through which electrons pass.
AB - Polyyne oligomers (H2CnH2), with CH 2 group at each end of the oligomer, have been found to give helical molecular orbitals for the HOMO and LUMO and other molecular orbitals around the HOMO and LUMO when the two CH2 groups are tilted from their equilibrium positions. This can be explained by the changes in the symmetry of H2C2m+1H2 from D 2d to D2, the former having degenerate molecular orbitals but the latter having non-degenerate orbitals. These helical molecular orbitals have been pointed out as being a kind of molecular device through which electrons pass.
UR - http://www.scopus.com/inward/record.url?scp=84890130141&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84890130141&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.10.064
DO - 10.1016/j.cplett.2013.10.064
M3 - Article
AN - SCOPUS:84890130141
SN - 0009-2614
VL - 590
SP - 136
EP - 140
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -