Abstract The 79,81Br and 127I NQR spectra of several hydrobromides, respectively hydroiodides, of amino acides and dipeptides were studied, mostly as functions of temperature in the range 77 < T/K <420. The investigated compounds are: L-Arg • HBr • H2O, L-Cys • HBr • H2O , L - Cys - S - S - L - Cys • 2HBr, ethanolamine • HBr, L-Glu • HBr, L-His • HBr, L-His • 2HBr, L-Ile HBr • H2O , Sar • HBr, (Sar)2 • HBr, L-Val • HBr • H2O , Gly • LiBr, Gly-Gly • LiBr, ethanolamine HI, Sar • HI, (Sar)2 • HI, (Gly)2 • HI, (L-Val)2 • HI, Gly-L-Leu • HI • H2O . A phase transition with hysteresis was observed for L-Val • HBr • H2O (Tc.up = 318 K, Tc.down = 242 K). Two solid phases of Sar • HI have been studied by NQR, one crystallized from melt, the other one from aqueous solution. For three of the title compounds the crystal structure was determined at room temperature: L-His - 2HBr, P212121 , Z = 4, aj pm = 1652, b/pm = 916, c/pm = 721; L-Cys HBr H2O , P212121 , Z = 4, a/pm = 1955, b/pm = 746, c/pm = 550; Gly-L-Leu • HI • H2O , P2X, Z = 2, a / p m = 1289, b/pm = 914, c/pm = 615, ß/° = 99.In most cases the halogen ion in the studied hydrohalides is polycoordinated by hydrogen bonds of the type N - H • • • X⊖ and O - H • • • X⊖ , X = Br, I. The NQR frequencies and, for iodine, the nuclear quadrupole coupling constants depend on this coordination. A low frequency (coupling constant) region is found for pure N - H • • • X⊖ coordination. Replacing one N - H • • • X⊖ bond by O - H • • • X⊖ rises the electric field gradient, EFG, respectively the resonance frequencies. The dependence of the EFG on the hydrogen bond coordination N - H • • • X⊖ plus O - H • • • X⊖ is discussed for the title compounds including information from literature
Theoretical Studies of the Electric Field Gradient in Hexachlorometallates
