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(E)-Methyl 2-anilinomethylene-3-oxobutanoate: X-ray and density functional theory studies

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Eva Scholtzová ; Viktor Milata ; Tomas Solcan
Acta Crystallographica Section C: Crystal Structure Communications (0108-2701). Vol. C63 (2007), 9, p. o552-o554.
[Artikel, refereegranskad vetenskaplig]

Molecules of the title compound, C12H13NO3, are not planar and are stabilized by electrostatic interactions, as the dipole moment of the molecule is 3.76 D. They are also stabilized by intramolecular hydrogen bonds of N...O and C...O types, and by a complicated network of weak intermolecular hydrogen bonds of the C...O type. This paper also reports the theoretical investigation of the hydrogen bonding and electronic structure of the title compound using natural bond orbital (NBO) analysis.

Nyckelord: X-ray strucrure determinatio, density functional theory, natural bond orbital analysis



Denna post skapades 2007-09-14.
CPL Pubid: 48086

 

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Institutioner (Chalmers)

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

Ämnesområden

Organisk kemi
Biokemi
Farmaceutisk biokemi
Medicinsk bioteknologi (med inriktning mot cellbiologi)

Chalmers infrastruktur