Amino Acids 2009-02-01

Synthesis, spectroscopic and structural elucidation of tyrosinamide hydrogensquarate monohydrate.

Tsonko M Kolev, Bojidarka B Koleva, Michael Spiteller, William S Sheldrick, Heike Mayer-Figge

Index: Amino Acids 36(2) , 195-201, (2009)

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Abstract

Synthesis, isolation, spectroscopic and structural elucidation of tyrosinamide hydrogensquarate monohydrate (I) is reported on the basis of quantum chemical DFT calculations, vibrational analysis and experimental linear-polarized IR-spectroscopy in solid state. These data are compared with those obtained using single crystal X-ray diffraction, which show that the molecules of (I) in the unit cell formed 3D network through moderate intermolecular (Tyr)OH...O = C(Sq) (2.727 A), O=C-NH2...OH(Tyr) (2.991 A), O=C-NH2...OH(Sq) (2.988 A), O=C-NH2...O=C-NH2 (3.068 A), N+H3...O=C(Sq) (2.737, 2.953, 2.954 A), OH2...O=C(Sq) (2.839 A) and (Sq)OH...OH2 (2.607 A) hydrogen bonds. The relationship between the structure and spectroscopic properties is studied.