Toward the spectrum of free polyethylene : Linear alkanes studied by carbon 1s photoelectron spectroscopy and theory
(2002) In Journal of the American Chemical Society 124(26). p.7866-7873- Abstract
Trends in carbon 1s ionization energies for the linear alkanes have been investigated using third-generation synchrotron radiation. The study comprises CH4, C2H6, C3H8, C4H10, C5H12, C6H14, and C8H18. 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... (More)
Trends in carbon 1s ionization energies for the linear alkanes have been investigated using third-generation synchrotron radiation. The study comprises CH4, C2H6, C3H8, C4H10, C5H12, C6H14, and C8H18. 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.
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- author
- Karlsen, Tor ; Børve, Knut J. ; Sæthre, Leif J. ; Wiesner, Karoline ; Bässler, Margit LU and Svensson, Svante LU
- publishing date
- 2002-07-03
- type
- Contribution to journal
- publication status
- published
- in
- Journal of the American Chemical Society
- volume
- 124
- issue
- 26
- pages
- 8 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:12083942
- scopus:0037014699
- ISSN
- 0002-7863
- DOI
- 10.1021/ja010649j
- language
- English
- LU publication?
- no
- id
- 58e11bb3-c76a-4046-b22d-dd0cb38aee4e
- date added to LUP
- 2020-10-29 17:38:27
- date last changed
- 2024-07-26 04:29:19
@article{58e11bb3-c76a-4046-b22d-dd0cb38aee4e, abstract = {{<p>Trends in carbon 1s ionization energies for the linear alkanes have been investigated using third-generation synchrotron radiation. The study comprises CH<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>, C<sub>3</sub>H<sub>8</sub>, C<sub>4</sub>H<sub>10</sub>, C<sub>5</sub>H<sub>12</sub>, C<sub>6</sub>H<sub>14</sub>, and C<sub>8</sub>H<sub>18</sub>. 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.</p>}}, author = {{Karlsen, Tor and Børve, Knut J. and Sæthre, Leif J. and Wiesner, Karoline and Bässler, Margit and Svensson, Svante}}, issn = {{0002-7863}}, language = {{eng}}, month = {{07}}, number = {{26}}, pages = {{7866--7873}}, publisher = {{The American Chemical Society (ACS)}}, series = {{Journal of the American Chemical Society}}, title = {{Toward the spectrum of free polyethylene : Linear alkanes studied by carbon 1s photoelectron spectroscopy and theory}}, url = {{http://dx.doi.org/10.1021/ja010649j}}, doi = {{10.1021/ja010649j}}, volume = {{124}}, year = {{2002}}, }