Circular dichroism and absorption studies of (-)-2,2'-dimethyl-4,5-(1-naphthyl)-1,3-dioxolane in terms of vibronic coupling theory.
The absorption and circular dichroism (CD) spectra of (-)-2,2'-dimethyl-4,5-(1-naphthyl)-1,3-dioxolane (DND) were studied in the energy region 30,000 cm(-1) to 50,000 cm(-1). The DND ketal is treated as a naphthalene dimer and its spectra are interpreted in terms of a vibronic dimer model which includes the (1)L(a) and (1)B(b) states of the naphthalene chromophore. To fix the most stable conformation of DND molecule, the MNDO/AM1, RHF/6-31G, and SVWN5, BPW91 methods are employed with 6-31G and 6-31G(d',p') basis sets. All the methods are shown to yield the DND geometry that is entirely consistent with the CD and absorption spectra studied.
Makowski
Marcin
M
Department of Theoretical Chemistry, Jagiellonian University, Krakow, Poland.
Pilch
Mariusz
M
Pawlikowski
Marek T
MT