The optical activity of beta, gamma-enones in ground and excited states using circular dichroism and circularly polarized luminescence
ForfatterPecul, Magdalena; Ruud, Kenneth
The circularly polarized luminescence (CPL) and electronic circular dichroism (CD) spectroscopic parameters corresponding to the n ← π* and n → π* transitions, respectively, have been calculated for selected β,γ-enones using density functional theory. For the smallest β,γ-enone, (1R,4R)-bicyclo[2.2.1]hept-5-en-2-one (norbornenone), coupled-cluster calculations have also been carried out. The excited-state potential energy surface for three of the five enones studied reveals two minima with different C[double bond, length as m-dash]OC[double bond, length as m-dash]C dihedral angles, and with rotatory strengths of opposite sign. The relative energies of the minima determine the sign of the CPL intensity, which may be the same or opposite as in the CD spectrum, in agreement with experimental data. The results obtained in this first computational study of CPL demonstrate its usefulness as an indicator of excited-state structures of chiral species.
SiteringPhysical Chemistry, Chemical Physics - PCCP 13(2011) nr. 2 s. 643-650
Følgende lisensfil er knyttet til denne innførselen:
Viser innførsler relatert til tittel, forfatter og emneord.
Novel [18F]fluorinated prosthetic groups for the labelling of peptides for positron emission tyomography (PET) Olberg, Dag Erlend (Doctoral thesis; Doktorgradsavhandling, 2009-11-20)Positron emission tomography is a non-invasive imaging modality allowing visualization and quantification of a wide variety of physiological and biochemical processes or of a specific lowdensity protein target. Some ...
Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)Dedicated to the memory of Björn Roos (1937–2010), one of the fathers of modern multiconfigurational quantum chemistry, who also cared deeply about chemical applications, and a fun and inspiring friend to countless ...
Tangen, Espen (Doctoral thesis; Doktorgradsavhandling, 2008-10-14)To contribute to the fundamental picture of the electronic structure of low-coordinate transition metal complexes, we have carried out a series of DFT studies on mono-imido and nitrosyl complexes for different metal ions ...