The electronic characterization of biphenylene--experimental and theoretical insights from core and valence level spectroscopy

J Chem Phys. 2015 Feb 21;142(7):074305. doi: 10.1063/1.4907723.

Abstract

In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ΔSCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Biphenyl Compounds / chemistry*
  • Carbon / chemistry
  • Computer Simulation
  • Gases / chemistry*
  • Models, Chemical
  • Molecular Structure
  • Naphthalenes / chemistry
  • Photoelectron Spectroscopy
  • X-Ray Absorption Spectroscopy

Substances

  • Biphenyl Compounds
  • Gases
  • Naphthalenes
  • naphthalene
  • Carbon