Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde

Jie Su (1) , Bingbing Suo (1) , Patrick Cassam-Chenaï (2)

1 Northwest University (Xi'an)
2 LJAD - Laboratoire Jean Alexandre Dieudonné

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.

Mots clés: circular dichroism; anisotropy spectra; absorption spectra; TDDFT

Domaines: Chimie-Physique [physics.chem-ph]; Chimie théorique et/ou physique

Jie Su, Bingbing Suo, Patrick Cassam-Chenaï. Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde. Journal of Physical Chemistry A, 2020, 124 (34), pp.6824. ⟨10.1021/acs.jpca.0c03034⟩. ⟨hal-02531859v3⟩