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Ethyl 1-ethyl-7-flu...
Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate: X-ray and DFT studies
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- Langer, Vratislav, 1949 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Mach, Pavel (författare)
- Slovak Academy of Sciences
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- Smrcok, Lubomír (författare)
- Slovak Academy of Sciences
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- Plevová, Kristína (författare)
- Slovak University of Technology Bratislava
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- Milata, Viktor (författare)
- Slovak University of Technology Bratislava
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(creator_code:org_t)
- 2011
- 2011
- Engelska.
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Ingår i: Acta Crystallographica Section C: Crystal Structure Communications. - 0108-2701 .- 1600-5759. ; 67:10, s. o421-o424
- Relaterad länk:
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http://dx.doi.org/10...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- The basic building unit in the structure of the title compound, C14H14FNO3, is pairs of molecules arranged in an antiparallel fashion, enabling weak C-H...O interactions. Each molecule is additionally involved in π-π interactions with neighbouring molecules. The pairs of molecules formed by the C-H...O hydrogen bonds and π-π interactions form ribbon-like chains running along the c axis. Theoretical calculations based on these pairs showed that, although the main intermolecular interaction is electrostatic, it is almost completely compensated by an exchange-repulsion contribution to the total energy. As a consequence, the dominating force is a dispersion interaction. The F atoms form weak C-F...H-C interactions with the H atoms of the neighbouring ethyl groups, with H...F separations in the range 2.59-2.80 Å.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- structure determination
- weak interactions
- theoretical calculations
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