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在研究弱的CT络合物中给体与受体的相对取向时,认为应更多地考虑分子间的静电作用,并根据晶体结构分析结果,提出头并头的几何匹配棋型。用此模型来分析分子间的作用能,并由平衡常数的测定结果表明,当同系列给体与同一受体相作用时,随着同系序数的增加,由于几何匹配效应,络合物的基态稳定性不是单调变化的,而是呈现两头小中间大的现象。在红外光谱中,某些吸收峰相对强度的变化也有类似的现象。
In the study of the relative orientation of donor and acceptor in weak CT complexes, we think that more consideration should be given to the electrostatic interaction between molecules and the geometric matching of the head and head should be proposed based on the analysis of the crystal structure. Using this model to analyze the interaction energy between molecules, and the determination of the equilibrium constant results show that when the same series of donor and the same receptor phase, with the increase of the same ordinal number, due to the geometric matching effect, the complex’s ground state Stability is not monotonically changing, but showing a large phenomenon between two small middle. In infrared spectroscopy, the relative intensity of some absorption peaks also have a similar phenomenon.