Sten Lunell | Uppsala University (original) (raw)
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Papers by Sten Lunell
Organic Letters, 2003
[structure: see text] A natural bond orbital analysis of the distonic bicyclo[2.2.1]hepta-2-ene-5... more [structure: see text] A natural bond orbital analysis of the distonic bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation interprets its structure and radical character by a three-center two-electron bond between C2, C3, and C7 (a bishomoaromatic stabilization) and a singly occupied orbital on C5, n(5). Moreover, B3LYP/6-311+G(d,p) ESR parameters, which agree excellently with experiment, are interpreted in terms of spin polarization in the natural hybrids of sigma(C5-H5), and a dual hyperconjugative effect involving n(5), sigma(C1-H1a), sigma(C1-H1b), and antibonding counterparts.
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International Journal of Quantum Chemistry, 2004
The structure and reactivity of cyclopropane radical cation systems have attracted significant ex... more The structure and reactivity of cyclopropane radical cation systems have attracted significant experimental as well as theoretical attention 1. In particular, systems containing olefinic moieties present a challenging class of compounds as their reactivity involves a variety of ...
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Chemical Physics, 1998
The geometry and the hyperfine structure in the ethylene radical cation have been studied by mean... more The geometry and the hyperfine structure in the ethylene radical cation have been studied by means of a number of high-level post-SCF ab initio methods, including quadratic CI with single and double substitutions and perturbative triple corrections, QCISD(T), coupled cluster ...
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Chemical Physics, 2000
N 1s x-ray absorption spectra of bi-isonicotinic acid (2,2'-bipyridine-4,4'-dicarboxylic ... more N 1s x-ray absorption spectra of bi-isonicotinic acid (2,2'-bipyridine-4,4'-dicarboxylic acid) on rutile TiO2(110) have been studied experimentally and quantum chemically. Differences between multilayer and monolayer spectra are explained by the adsorbate bonding to the substrate. A connection to the electronic coupling in dye-sensitized electrochemical devices is made.
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Journal of Molecular Structure: THEOCHEM, 1993
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ABSTRACT
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The Journal of Physical Chemistry B, 2005
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Advances in Quantum Chemistry, 2004
Proton insertion in polycrystalline tungsten oxide has been studied with photoelectron spectrosco... more Proton insertion in polycrystalline tungsten oxide has been studied with photoelectron spectroscopy and semi-empirical calculations. The W 4f spectra show growth of W5+ and W4+ oxidation states as a function of inserted proton content in the crystal lattice. A concomitant growth of bandgap structure displays two separate peaks. Semi-empirical calculations using the periodic large unit cell (LUC) method suggest the
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Faraday Discussions of The Chemical Society, 1984
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Acta Chemica Scandinavica, 1997
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Journal of Physical Chemistry A, 1997
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Journal of Molecular Structure: THEOCHEM, 1994
... Theoretical study of vibrational coupling effects on the isomerization reaction CHO CHOH m fr... more ... Theoretical study of vibrational coupling effects on the isomerization reaction CHO CHOH m frozen methanol Hiroto Tachikawa*, Sten Lunell1', Crister ... Binkley, HB Schlegel, K. Raghava chari, CF Melius, RL Martin, JJP Stewart, FW Bobrowicz, CW Rohlfing, LR Kahn, DJ DeFrees ...
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Journal of The Chemical Society, Faraday Transactions, 1990
ABSTRACT
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Journal of The American Chemical Society - J AM CHEM SOC, 1991
ABSTRACT
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Organic Letters, 2003
[structure: see text] A natural bond orbital analysis of the distonic bicyclo[2.2.1]hepta-2-ene-5... more [structure: see text] A natural bond orbital analysis of the distonic bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation interprets its structure and radical character by a three-center two-electron bond between C2, C3, and C7 (a bishomoaromatic stabilization) and a singly occupied orbital on C5, n(5). Moreover, B3LYP/6-311+G(d,p) ESR parameters, which agree excellently with experiment, are interpreted in terms of spin polarization in the natural hybrids of sigma(C5-H5), and a dual hyperconjugative effect involving n(5), sigma(C1-H1a), sigma(C1-H1b), and antibonding counterparts.
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International Journal of Quantum Chemistry, 2004
The structure and reactivity of cyclopropane radical cation systems have attracted significant ex... more The structure and reactivity of cyclopropane radical cation systems have attracted significant experimental as well as theoretical attention 1. In particular, systems containing olefinic moieties present a challenging class of compounds as their reactivity involves a variety of ...
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Chemical Physics, 1998
The geometry and the hyperfine structure in the ethylene radical cation have been studied by mean... more The geometry and the hyperfine structure in the ethylene radical cation have been studied by means of a number of high-level post-SCF ab initio methods, including quadratic CI with single and double substitutions and perturbative triple corrections, QCISD(T), coupled cluster ...
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Chemical Physics, 2000
N 1s x-ray absorption spectra of bi-isonicotinic acid (2,2'-bipyridine-4,4'-dicarboxylic ... more N 1s x-ray absorption spectra of bi-isonicotinic acid (2,2'-bipyridine-4,4'-dicarboxylic acid) on rutile TiO2(110) have been studied experimentally and quantum chemically. Differences between multilayer and monolayer spectra are explained by the adsorbate bonding to the substrate. A connection to the electronic coupling in dye-sensitized electrochemical devices is made.
Bookmarks Related papers MentionsView impact
Bookmarks Related papers MentionsView impact
Bookmarks Related papers MentionsView impact
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Journal of Molecular Structure: THEOCHEM, 1993
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ABSTRACT
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The Journal of Physical Chemistry B, 2005
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Advances in Quantum Chemistry, 2004
Proton insertion in polycrystalline tungsten oxide has been studied with photoelectron spectrosco... more Proton insertion in polycrystalline tungsten oxide has been studied with photoelectron spectroscopy and semi-empirical calculations. The W 4f spectra show growth of W5+ and W4+ oxidation states as a function of inserted proton content in the crystal lattice. A concomitant growth of bandgap structure displays two separate peaks. Semi-empirical calculations using the periodic large unit cell (LUC) method suggest the
Bookmarks Related papers MentionsView impact
Faraday Discussions of The Chemical Society, 1984
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Acta Chemica Scandinavica, 1997
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Journal of Physical Chemistry A, 1997
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Journal of Molecular Structure: THEOCHEM, 1994
... Theoretical study of vibrational coupling effects on the isomerization reaction CHO CHOH m fr... more ... Theoretical study of vibrational coupling effects on the isomerization reaction CHO CHOH m frozen methanol Hiroto Tachikawa*, Sten Lunell1', Crister ... Binkley, HB Schlegel, K. Raghava chari, CF Melius, RL Martin, JJP Stewart, FW Bobrowicz, CW Rohlfing, LR Kahn, DJ DeFrees ...
Bookmarks Related papers MentionsView impact
Bookmarks Related papers MentionsView impact
Journal of The Chemical Society, Faraday Transactions, 1990
ABSTRACT
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Journal of The American Chemical Society - J AM CHEM SOC, 1991
ABSTRACT
Bookmarks Related papers MentionsView impact