Conformational energy gaps and scaling of conformer density in chain molecules

Peter L. Walters, Maxim B. Prigozhin, Tyler Y. Takeshita, Lu Xu, Felipe M. Olivarez, Martin Gruebele

Research output: Contribution to journalArticlepeer-review

Abstract

We propose three reasons for the simplicity of vibrationally resolved electronic spectra of complex chain molecules: vibr(onic) state localization, insensitivity of chromophores to conformational changes outside the chromophore, and an 'energy gap law' for low-lying conformers. Here we use alkanals as simple models of chain molecules to study the third proposal. A disconnectivity tree and scaling analysis reveals an energy gap creating just two 'special' conformational minima in the torsional energy landscape of alkanals. We also derive a simple scaling formula to connect the energy spanned by all torsional minima in the alkanal energy landscape with molecular size.

Original languageEnglish (US)
Pages (from-to)15-18
Number of pages4
JournalChemical Physics Letters
Volume507
Issue number1-3
DOIs
StatePublished - Apr 29 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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