Toward the spectrum of free polyethylene: linear alkanes studied by carbon 1s photoelectron spectroscopy and theory

Tor Karlsen; Knut J Børve; Leif J Saethre; Karoline Wiesner; Margit Bässler; Svante Svensson

doi:10.1021/ja010649j

Toward the spectrum of free polyethylene: linear alkanes studied by carbon 1s photoelectron spectroscopy and theory

J Am Chem Soc. 2002 Jul 3;124(26):7866-73. doi: 10.1021/ja010649j.

Authors

Tor Karlsen¹, Knut J Børve, Leif J Saethre, Karoline Wiesner, Margit Bässler, Svante Svensson

Affiliation

¹ Department of Chemistry, University of Bergen, N-5007 Bergen, Norway. [email protected]

PMID: 12083942
DOI: 10.1021/ja010649j

Abstract

Trends in carbon 1s ionization energies for the linear alkanes have been investigated using third-generation synchrotron radiation. The study comprises CH(4), C(2)H(6), C(3)H(8), C(4)H(10), C(5)H(12), C(6)H(14), and C(8)H(18). Both inter- and intramolecular shifts in ionization energy have been determined from gas-phase spectra and ab initio calculations. The shifts are decomposed into initial-state and final-state contributions and are shown to relate to the fundamental chemical properties of group electronegativity and polarizability. By extrapolation, we predict C1s spectra of larger n-alkanes, converging toward isolated strands of polyethylene.