缬氨酸两性离子和甘油醛各向异性光谱的理论研究
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
摘要：
采用含时密度泛函理论（TDDFT）方法，采用M06-2X和B3 LYP泛函，计算了L-缬氨酸两性离子和D-甘油醛的电子吸收光谱、圆二色性光谱和各向异性光谱. TDDFT/M06-2X的吸收光谱和ECD谱与L-缬氨酸非晶膜的实验结果一致。此外，计算再现了实验各向异性谱中观察到的所有三个主峰。对D-甘油醛的TDDFT/M06-2X计算表明，32种稳定构象的第一激发态的激发波长分布在288 ~ 322 nm之间，在288 nm和322 nm处产生两个符号相反的ECD峰。第一激发态（S1）的极弱吸收在D-甘油醛的各向异性光谱中引起两个高峰，这在未来的实验工作中应该看到。
英文摘要：
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP functionals. It is found that the absorption and ECD spectra from TDDFT/M06-2X agree well with experimental results measured from amorphous film of L-valine. Moreover, the calculations reproduce all three major peaks observed in the experimental anisotropy spectra. For D-glyceraldehyde, the TDDFT/M06-2X calculations indicate that the excitation wavelengths of the first excited state of 32 stable conformers distribute from 288 to 322 nm, giving rise to two ECD peaks with opposite signs centered at 288 nm and 322 nm. The very weak absorption of the first excited state (S1) induces two high peaks in the anisotropy spectra of D-glyceraldehyde, which should be seen in future experimental works.
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