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1.用分子轨道法,并考虑单肽分子内部电子“供给”和“接受”基团的相互作用,计算基态和激发态的能极。确定单肽分子处于基态时,C—N键混杂有π-键。还确定波长为195毫微米的吸收光谱是分子内部“电荷迁移”吸收光谱。 2.用能带模型研究蛋白质分子π电子系统的状态。单肽基态和激发态的能级分别扩展为满带和导带,带宽用紧束缚近似计算。由理論计算得的禁带宽度(5.3电子伏特)和实验(5.2电子伏特)符合。还证明π电子集体能极的形成,非定域电子的产生和激发态能量的传递与蛋白质分子中的氢键及其规整结构有关。得到的结果和蛋白质分子的螢光及电子顺磁共振谱相符合。
1. Calculate the energy levels of the ground state and the excited state using the molecular orbital method and taking into account the interactions between the “supplying” and “accepting” electrons in the single-peptide molecule. When the single peptide molecule is in the ground state, the C-N bond is mixed with π-bond. It was also determined that the absorption spectrum at a wavelength of 195 nm was the “charge transport” absorption spectrum of the molecule. 2. Using energy band model to study the state of protein molecule π electron system. The energy levels of single-pendant ground state and excited state are expanded to full band and conduction band respectively, and the bandwidth is approximated by tight-binding. The calculated band gap (5.3 eV) and the experiment (5.2 eV) are consistent. It has also been shown that the formation of π-electrode energies, the generation of non-localized electrons, and the transfer of energy in the excited state are related to the hydrogen bonding and its regular structure in protein molecules. The results obtained are in agreement with the fluorescence and electron paramagnetic resonance spectra of the protein molecules.