From Methyl Radical to Polyacetylene: Size-Dependent Structural Properties of Linear Polyenes

Research output: Contribution to journalArticle

Abstract

Hydrocarbons and nanostructures, consisting of trigonally coordinated C-atoms, represent a huge family of functional materials. Depending on the configuration and the size, they may be highreactivity intermediates, raw materials or catalyzers of organic reactions, or semiconducting polymers with variable bandgap. Small molecules have been intensively studied by chemists, and crystalline polymers by physicist, but the knowledge on the medium-size oligomers is rather incomplete. For a better understanding of such materials, the size-dependence of several structural properties of linear polyenes and infinite polymers were calculated at the same level of density functional theory. Linear polyenes are the simplest derivatives of trigonal carbon and their study is instructive for the understanding of more complicated series. The analysis of heats of formation and bondlength distributions reveals a singlet-triplet transition in the trans-cisoid polyenes at the carbon number of n = 28. An efficient method is suggested for the common treatment of the molecular orbitals of polyenes and the energy bands of polyacetylene: the mapping of the energy levels of polyenes to the bands of polyacetylene. The excellent agreement of the levels of molecular orbitals and the polymer bands makes possible the reconstruction of the bands in the knowledge of molecular orbitals and vice versa. A future extension of the suggested mapping to 2 dimensions may be suitable for a uniform treatment of trigonal carbon systems from methyl radical through polycyclic aromatic hydrocarbons to graphene.

LanguageEnglish
Pages400-406
Number of pages7
JournalJournal of nanoscience and nanotechnology
Volume19
Issue number1
DOIs
Publication statusPublished - Jan 1 2019

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Polyacetylenes
Polyenes
Polymers
Carbon
Graphite
Nanostructures
Polycyclic Aromatic Hydrocarbons
Hydrocarbons
Hot Temperature
methyl radical

ASJC Scopus subject areas

  • Medicine(all)

Cite this

From Methyl Radical to Polyacetylene : Size-Dependent Structural Properties of Linear Polyenes. / Pekker, S.

In: Journal of nanoscience and nanotechnology, Vol. 19, No. 1, 01.01.2019, p. 400-406.

Research output: Contribution to journalArticle

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