Hydrogen bonding in dimers of tritolyl and tritosylurea derivatives of triphenylmethanes |
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Authors: | Rudzevich Yuliya Rudzevich Valentyn Schollmeyer Dieter Thondorf Iris Böhmer Volker |
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Institution: | Abteilung Lehramt Chemie, Fachbereich Chemie, Pharmazie und Geowissenschaften, Johannes Gutenberg-Universit?t Mainz, Duesbergweg 10-14, D-55099, Mainz, Germany. |
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Abstract: | 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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