Rozenberg Mark, Shoham Gil, Reva Igor, Fausto Rui
Department of Inorganic and Analytical Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Givat Ram, Israel.
Phys Chem Chem Phys. 2005 Jun 7;7(11):2376-83. doi: 10.1039/b503644e.
The FTIR spectra of pure and isotopically diluted (H/D and D/H) polycrystalline L-glutamine, L-hystidine, L-tyrosine, DL-serine, L-threonine, di-, tri-glycine and di-glycine x HCl x H2O salt were measured in the range 4000-2000 cm(-1) at temperatures from 300 to 10 K. The frequencies of decoupled proton stretching mode bands upsilon1, which can be observed only at low temperature, were used for estimation of the of upsilon1-bands red shift, which occurs upon formation of H-bonds involving ionized NH3+ and/or peptide HN-CO groups. The empirical correlation between the red shift and H-bond length, which was found previously for binary gas phase H-bonded complexes, carbohydrates and nucleosides [M. Rozenberg, A. Loewenschuss and Y. Marcus, Phys. Chem. Chem. Phys., 2000, 2, 2699-2702; M. Rozenberg, C. Jung and G. Shoham, Phys. Chem. Chem. Phys., 2003, 5, 1533-1535], was now extended to H-bonded networks in polycrystalline amino acids and peptides. The energies of the different H-bonds present in the crystalline structures could also be successfully estimated from the well-established empirical correlation [A. V. Iogansen, Spectrochim. Acta, 1999, A55, 1585-1612] between this property and the red shifts of the corresponding upsilon1 mode bands.
在300至10K的温度范围内，测量了纯的以及同位素稀释（H/D和D/H）的多晶型L-谷氨酰胺、L-组氨酸、L-酪氨酸、DL-丝氨酸、L-苏氨酸、二甘氨酸、三甘氨酸和二甘氨酸xHClxH₂O盐在4000 - 2000 cm⁻¹范围内的傅里叶变换红外光谱（FTIR）。仅在低温下可观察到的解耦质子拉伸模式带υ₁的频率，用于估计υ₁带的红移，这种红移发生在涉及离子化NH₃⁺和/或肽HN - CO基团的氢键形成时。先前在二元气相氢键复合物、碳水化合物和核苷中发现的红移与氢键长度之间的经验相关性[M. 罗森伯格、A. 洛温舒斯和Y. 马库斯，《物理化学化学物理》，2000年，第2卷，2699 - 2702页；M. 罗森伯格、C. 荣格和G. 肖哈姆，《物理化学化学物理》，2003年，第5卷，1533 - 1535页]，现在扩展到了多晶型氨基酸和肽中的氢键网络。晶体结构中存在的不同氢键的能量，也可以根据该性质与相应υ₁模式带红移之间已确立的经验相关性[A. V. 约根森，《光谱化学学报》，1999年，A55卷，1585 - 1612页]成功估算。
