Banerjee D, Koll A, Filarowski A, Bhattacharyya S P, Mukherjee S
Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta 700032, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jun;60(7):1523-6. doi: 10.1016/j.saa.2003.08.022.
The absorption spectral change of methyl glyoxal (MG) due to the interaction with ascorbic acid (AA or Vitamin C) has been investigated using steady-state spectroscopic technique. A plausible explanation for the spectral change has been discussed on the basis of hydrogen bonding interaction between the two interacting species. The equilibrium constant for the complex formation due to hydrogen bonding interaction between MG and AA has been obtained from absorption spectral changes. Ab inito calculations with DFT B3LYP/6/31G (d,p) basis sets have been used to find out the molecular structure of the hydrogen bonded complex. The O...H distance found in the O-H...O hydrogen bond turns out to be quite short (1.974 A) which is in conformity with the large value of the equilibrium constant determined experimentally.
采用稳态光谱技术研究了甲基乙二醛（MG）与抗坏血酸（AA或维生素C）相互作用引起的吸收光谱变化。基于两种相互作用物种之间的氢键相互作用，对光谱变化进行了合理的解释。通过吸收光谱变化获得了MG与AA之间氢键相互作用形成配合物的平衡常数。使用密度泛函理论（DFT）B3LYP/6-31G（d,p）基组进行的从头算计算，以确定氢键配合物的分子结构。在O-H…O氢键中发现的O…H距离非常短（1.974 Å），这与实验测定的平衡常数的大值一致。
