Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 58081-05-3, is researched, SMILESS is O=C1OC[C@H](O)C1, Molecular C4H6O3Journal, Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) called Chiroptical properties of lactones. II. Electronic rotatory strengths of the n .far. π* transition in saturated γ- and δ-lactones, Author is Richardson, Frederick S.; Pitts, William, the main research direction is lactone chiroptical property MO; CD lactone INDO; energy level transition lactone; ionization potential lactone MO; dipole moment lactone MO; butyrolactone chiroptical property MO; valerolactone chiroptical property MO.SDS of cas: 58081-05-3.
The chiroptical properties associated with the n→π* transition of dissymmetric saturated γ- and δ-lactones were calculated and relations between the chiroptical observables and the stereochem. and electronic structural features were examined The calculations were based on the INDO MO method for the electronic structure of the mol. systems and excited states were constructed in the virtual orbital-CI approximation The highest and second highest occupied orbitals calculated for each of the 17 structures studied are, resp., the inplane n and the out-of-plane π° nonbonding orbitals localized on the O:CO group. The lowest lying singlet state is nπ* and the calculated transition wavelengths for transitions in this state are 197-230 nm. The calculated n→π* rotatory strengths and dissymmetry factors agree with experiment
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Reference:
Pyrroline – Wikipedia,
1-Pyrroline | C4H7N – PubChem