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A Computational Inv...
A Computational Investigation of the Substituent Effects on Geometric, Electronic, and Optical Properties of Siloles and 1,4-Disilacyclohexa-2,5-dienes
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- Denisova V, Aleksandra (författare)
- Uppsala universitet,Molekylär biomimetik
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- Tibbelin, Julius, 1979- (författare)
- Uppsala universitet,Institutionen för kemi - BMC
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- Emanuelsson, Rikard (författare)
- Uppsala universitet,Nanoteknologi och funktionella material
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- Ottosson, Henrik (författare)
- Uppsala universitet,Molekylär biomimetik
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(creator_code:org_t)
- 2017-02-28
- 2017
- Engelska.
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Ingår i: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 22:3
- Relaterad länk:
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https://doi.org/10.3...
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http://www.mdpi.com/...
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https://uu.diva-port... (primary) (Raw object)
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https://www.mdpi.com...
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https://urn.kb.se/re...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- Thirty two differently substituted siloles 1aâ1p and 1,4-disilacyclohexa-2,5-dienes 2aâ2p were investigated by quantum chemical calculations using the PBE0 hybrid density functional theory (DFT) method. The substituents included Ï-electron donating and withdrawing, as well as Ï-electron donating and withdrawing groups, and their effects when placed at the Si atom(s) or at the C atoms were examined. Focus was placed on geometries, frontier orbital energies and the energies of the first allowed electronic excitations. We analyzed the variation in energies between the orbitals which correspond to HOMO and LUMO for the two parent species, here represented as ÎεHL, motivated by the fact that the first allowed transitions involve excitation between these orbitals. Even though ÎεHL and the excitation energies are lower for siloles than for 1,4-disilacyclohexa-2,5-dienes the latter display significantly larger variations with substitution. The ÎεHL of the siloles vary within 4.57â5.35 eV (ÎÎεHL = 0.78 eV) while for the 1,4-disilacyclohexa-2,5-dienes the range is 5.49â7.15 eV (ÎÎεHL = 1.66 eV). The excitation energy of the first allowed transitions display a moderate variation for siloles (3.60â4.41 eV) whereas the variation for 1,4-disilacyclohexa-2,5-dienes is nearly doubled (4.69â6.21 eV). Cyclobutadisiloles combine the characteristics of siloles and 1,4-disilacyclohexa-2,5-diene by having even lower excitation energies than siloles yet also extensive variation in excitation energies to substitution of 1,4-disilacyclohexa-2,5-dienes (3.47â4.77 eV, variation of 1.30 eV).
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
Nyckelord
- Teknisk fysik med inriktning mot nanoteknologi och funktionella material
- Engineering Science with specialization in Nanotechnology and Functional Materials
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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