Synthesis, spectroscopic and structural elucidation of tyrosinamide hydrogensquarate monohydrate.
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.
Kolev
Tsonko M
TM
Bulgarian Academy of Sciences, Institute of Organic Chemistry, Acad. G. Bonchev Str. build. 9, 1113 Sofia, Bulgaria. kolev@orgchm.bas.bg
Koleva
Bojidarka B
BB
Spiteller
Michael
M
Sheldrick
William S
WS
Mayer-Figge
Heike
H
D003460:Crystallization; D018360:Crystallography, X-Ray; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared; D014443:Tyrosine / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry
C036387:tyrosinamide; D014443:Tyrosine