8.27 Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra

2012 
Chiral methods explore different interactions of left- and right-circularly polarized light with molecules. Their development and, in final effect, commercial success, are to a large extent dependent on the availability of theoretical interpretations. For larger molecules, these are primarily based on density functional theories, as implemented in many programs, whereas more accurate wavefunction methods are rarer. This chapter describes some common theoretical procedures and their implementations that are useful to simulate optical rotatory dispersion, electronic, magnetic, and vibrational circular dichroism, and the Raman optical activity. Several examples documenting the possibilities of the theory for structural analyses, but also the limited precision of the current approaches, are given. Different computational schemes are compared and particular considerations related to individual spectroscopic techniques are discussed.
    • Correction
    • Source
    • Cite
    • Save
    • Machine Reading By IdeaReader
    119
    References
    5
    Citations
    NaN
    KQI
    []