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使用Materials Studio软件中的量子化学模块CASTEP以及DMol3对石斛酚分子进行电子结构及光学性质的研究,得到了一些有意义的计算结果:导带和价带主要来源于C原子2p轨道和O原子2p轨道的杂化。其机理分析为:(1)由能带结构计算得到的能隙4.10(eV)比实验值4.13(eV)要偏小;(2)通过吸收光谱的吸收边计算得出的能隙为3.63(eV),比计算能带结构得到的结果要小;(3)吸收光谱主要集中在低能区,跃迁峰主要发生在0.15—0.25(Ha)能量区间,吸收的位置主要为苯环上的C原子及与之相连的O原子。通过解析光合作用相关的石斛酚分子精细结构,并结合功能实验,透析石斛酚的物理机理,从而有助于探寻霍山石斛光合作用的过程及机理。
Using the quantum chemistry module CASTEP and DMol3 in Materials Studio software to study the electronic structure and optical properties of Dendrobulin, some interesting results are obtained. The conduction band and valence band are mainly derived from the 2p orbital of C atom and the 2p Orbital hybrid. The mechanism is analyzed as follows: (1) The energy gap 4.10 (eV) calculated from the energy band structure is smaller than the experimental value 4.13 (eV); (2) The energy gap calculated from the absorption edge of the absorption spectrum is 3.63 eV) is smaller than the calculated band structure. (3) The absorption spectra are mainly concentrated in the low energy region, the transition peak mainly occurs in the energy range of 0.15-0.25 (Ha), and the absorption mainly consists of C atoms on the benzene ring And the O atom attached to it. By analyzing the fine structure of photosynthesis-related giganthenol molecules, combined with functional experiments, dialysis of the physical mechanism of gigantol, which will help explore the Huoboshan Dendrobium photosynthesis process and mechanism.