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