Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices

Akira Imamura; Yuriko Aoki

doi:10.1016/j.cplett.2013.10.064

Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices

Akira Imamura, Yuriko Aoki

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

Polyyne oligomers (H₂C_nH₂), 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 H₂C_2m+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.

Original language	English
Pages (from-to)	136-140
Number of pages	5
Journal	Chemical Physics Letters
Volume	590
DOIs	https://doi.org/10.1016/j.cplett.2013.10.064
Publication status	Published - Dec 18 2013

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2013.10.064

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title = "Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices",

abstract = "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.",

author = "Akira Imamura and Yuriko Aoki",

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doi = "10.1016/j.cplett.2013.10.064",

language = "English",

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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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices

Abstract

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