Identification of excited singlet states of chlorophenol isomers
Authors: Tseplin, E.; Tseplina, S.; Tuimedov, G.; Khvostenko, O.
Source: Optics and Spectroscopy, Volume 105, Number 3, September 2008 , pp. 327-332(6)
Publisher: MAIK Nauka/Interperiodica
Abstract:The UV spectra of optical absorption of para-, meta-, and ortho-chlorophenol are recorded in the gas phase. The bands of UV spectra are assigned to the electronic transitions of molecules to definite excited singlet states on the basis of calculations by the TDDFT B3LYP/6-311++G(d, p) method. In each case the electron configuration making the predominant contribution to the particular singlet state is determined. The energies of singlet electronic transitions are shown to depend on the energy spacing between the molecular orbitals involved in these transitions.
Document Type: Research Article
Publication date: September 1, 2008