Electron-phonon interactions in the monocations of polyacetylenes

The Journal of Chemical Physics
Takashi Kato, Tokio Yamabe

Abstract

Electron-phonon interactions in the monocations of trans-polyacetylenes such as C2H4 (2tpa), C4H6 (2tpa), C6H8 (6tpa), and C8H10 (8tpa) are studied. The C-C stretching Ag modes around 1700 cm(-1) afford the largest electron-phonon coupling constants in the monocations of polyacetylenes. However, the C-C bending Ag modes around 1200 cm(-1) afford much smaller electron-phonon coupling constants than the C-C stretching Ag modes around 1700 cm(-1) in the monocations of polyacetylenes. The total electron-phonon coupling constants for the monocations (l HOMO) are estimated to be 0.357, 0.285, 0.281, and 0.279 eV for 2tpa, 4tpa, 6tpa, and 8tpa, respectively. The l HOMO values for polyacetylenes with C 2h geometry hardly change with an increase in molecular size while those for polyacenes with D 2h geometry significantly decrease with an increase in molecular size. The l HOMO values for polyacetylenes are larger than those for polyacenes. The calculated results are rationalized in terms of the phase patterns of the molecular orbitals in detail. The electron transfer in the positively charged polyacetylenes is also discussed. Intramolecular electron mobility (sigma(intra,monocation)) in the positively charged polyacetylenes is estimated...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1988·Physical Review. B, Condensed Matter·J Voit, H J Schulz
Feb 1, 1995·Physical Review. B, Condensed Matter·O Gunnarsson
Feb 15, 1996·Physical Review. B, Condensed Matter·M C O'Brien
Dec 1, 1991·Physical Review. B, Condensed Matter·M LannooD Tomanek
Jul 1, 1993·Physical Review. B, Condensed Matter·J C FaulhaberP R Briddon
Sep 1, 1993·Physical Review. B, Condensed Matter·V P AntropovA I Liechtenstein
May 1, 1994·Physical Review. B, Condensed Matter·A AuerbachE Tosatti
May 1, 1994·Physical Review. B, Condensed Matter·N ManiniA Auerbach
Jan 15, 1990·Physical Review Letters·J Voit
May 27, 1991·Physical Review Letters·M J RosseinskyA V Makhija
Dec 16, 2000·Nature·O Gunnarsson
Jul 23, 2004·The Journal of Chemical Physics·Takashi Kato, Tokio Yamabe
Jul 21, 2006·The Journal of Physical Chemistry. B·Takashi Kato, Tokio Yamabe
Nov 15, 1991·Science·C M VarmaK Raghavachari

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.