Hydrogen bonding in dimers of tritolyl and tritosylurea derivatives of triphenylmethanes.

نویسندگان

  • Yuliya Rudzevich
  • Valentyn Rudzevich
  • Dieter Schollmeyer
  • Iris Thondorf
  • Volker Böhmer
چکیده

The crystal structure of the homodimer formed by the tritolylurea 3a proves the existence of a belt of six bifurcated hydrogen bonds between both NH and the O=C groups of the adjacent urea residues. For the tritosylurea 3b, four additional three-center hydrogen bonds, also involving the SO2 oxygen, are found in the crystalline state. Molecular dynamics simulations in a chloroform box confirm these patterns of the hydrogen bonds and the resulting elongation of the dimer 3b. 3b in comparison to 3a x 3a. The calculated complexation energies for the three dimeric combinations are nearly identical in agreement with the simultaneous formation of heterodimer 3a x 3b in a mixture of 3a and 3b.

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عنوان ژورنال:
  • Organic & biomolecular chemistry

دوره 4 21  شماره 

صفحات  -

تاریخ انتشار 2006