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(E)-Methyl 2-[(2-fluorophenyl)aminomethylene]-3-oxobutanoate: X-ray and density functional theory (DFT) study

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Pavel Mach ; Lubomír Smrcok ; Viktor Milata
Acta crystallographica Section C: Crystal Structure Communications (0108-2701). Vol. C65 (2009), 4, p. o183-o185.
[Artikel, refereegranskad vetenskaplig]

The title compound, C12H12FNO3, a potential precursor for fluoroquinoline synthesis, is essentially planar, with the most outlying atoms displaced from the best-plane fit through all non-H atoms by 0.163(2) and 0.118(2) Å. Molecules are arranged in layers oriented parallel to the (011) plane. The arrangement of the molecules in the structure is controlled mainly by electrostatic interactions, as the dipole moment of the molecule is 5.2 D. In addition, the molecules are linked by a weak C-H...O hydrogen bond which gives rise to chains with the base vector [1,1,1]. Electron transfer within the molecule is analysed using natural bond orbital (NBO) analysis. Deviations from the ideal molecular geometry are explained by the concept of non-equivalent hybrid orbitals.

Nyckelord: X-ray strycture determination, DFT calculations, natural bond orbital analysis

Denna post skapades 2009-04-07.
CPL Pubid: 92271


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Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)


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