论文标题
瓣膜和甘油醛的各向异性光谱的理论研究
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
论文作者
论文摘要
L-缬氨酸zwitterion和D-甘油醛的电子吸收（EA），圆形二色性（ECD）和各向异性光谱是通过时间依赖性的密度功能理论（TDDFT）计算的，具有M06-2X和B3LYP功能。发现来自TDDFT/M06-2X的吸收和ECD光谱与从L-valine的无定形膜测得的实验结果非常吻合。此外，计算重现了在实验各向异性光谱中观察到的所有三个主要峰。对于D-甘油醛，TDDFT/M06-2X计算表明，32个稳定构象异构体的第一个激发态的激发波长分布在288至322 nm，从而导致两个ECD峰，相反的符号为288 nm和322 nm和322 nm。第一个激发态（S1）的非常弱的吸收在D-甘油醛的各向异性光谱中诱导了两个高峰，这在未来的实验著作中应该可以看出。
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.
