engleski

Theoretical Study of Hydrogen Bonding in 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole

The subject of this work was theoretical investigation of 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole. It is shown that the 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole structure with two hydrogen bonds is the most stable one. The one bond is forming between ethanol and indole fragment and the other one between other ethanol and pyrazole fragment. Additional studies where performed on dimer structure of 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole with one hydrogen bond between one pyrazole fragment on first molecule and indole fragment on second molecule.

molecular modeling; indole; pyrazole; hydrogen bond

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