Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate: X-ray and DFT studies
Artikel i vetenskaplig tidskrift, 2011

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.

structure determination

weak interactions

theoretical calculations

Författare

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Pavel Mach

Slovak Academy of Sciences

Lubomír Smrcok

Slovak Academy of Sciences

Kristína Plevová

Slovak University of Technology Bratislava

Viktor Milata

Slovak University of Technology Bratislava

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. 67 10 o421-o424

Ämneskategorier

Oorganisk kemi

Teoretisk kemi

Kemi

Organisk kemi

Fundament

Grundläggande vetenskaper

Styrkeområden

Materialvetenskap

DOI

10.1107/S0108270111038649

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Senast uppdaterat

2018-09-06