Open AccessDensity functional study on chirospectra of bruguierols
Author(s) -
Chaoyong Mang,
Gaozhang Gou,
Caiping Liu,
Kechen Wu
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.043101
Subject(s) - chirality (physics) , vibrational circular dichroism , circular dichroism , optical rotation , density functional theory , molecule , spectral line , materials science , raman optical activity , chemical physics , molecular physics , computational chemistry , crystallography , chiral symmetry , physics , chemistry , optics , quantum mechanics , nambu–jona lasinio model , quark
The theoretical investigation of the chiral optics is induive to the elucidation of the optically rotational mechanism and the design of the novel chiral drugs. The optical rotation (OR), the vibrational circular dichroism (VCD),and the electronic circular dichroism (ECD) spectra of a series of newly-found bio-active molecules, bruguierols A—C, are calculated with the gradient-corrected density functional theory method. On the basis of molecular structure, normally vibrational modes and electronic structure, we explore the microscopic origin of molecular chirality and discuss the solvent effects of OR and ECD spectra. The results show that the introduction of OH modulates the molecular chirality. The methyl group and the phenyl group enhance the molecular chirality. The normal vibrations and the electronic transitions on the chiral skeleton play critical roles in producing the chiral spectra. The solvent effect decreases OR and weakens the ECD spectra.