Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene: From the onset of absorption to the ionization threshold

Journal Article · Mon Nov 01 04:00:00 EDT 2010 · Journal of Molecular Spectroscopy

DOI:https://doi.org/10.1016/j.jms.2010.08.009· OSTI ID:1020852

Nguyen, D D; Trunk, J; Nakhimovsky, L; Spanget-Larsen, J

A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Electronic transitions to excited singlet states were predicted with time-dependent density functional theory, TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested. The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed.

• Research Organization: BROOKHAVEN NATIONAL LABORATORY (BNL)
• Sponsoring Organization: DOE - OFFICE OF SCIENCE
• DOE Contract Number: AC02-98CH10886
• OSTI ID: 1020852
• Report Number(s): BNL--94547-2011-JA; KP1501010
• Journal Information: Journal of Molecular Spectroscopy, Journal Name: Journal of Molecular Spectroscopy Journal Issue: 1 Vol. 264; ISSN 0022-2852
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION
BENZOFURANS
CARBAZOLES
COMPARATIVE EVALUATIONS
Crystal spectroscopy
DENSITY FUNCTIONAL METHOD
DICHROISM
ENERGY RANGE
EXCITED STATES
Electronic transitions
FLUORENE
Gas phase spectroscopy
IONIZATION
Linear dichroism (LD)
POLARIZATION
Polarization directions
SPECTRA
SPECTROSCOPY
SYMMETRY
SYNCHROTRON RADIATION
Synchrotron radiation
THIONAPHTHENES
TIME DEPENDENCE
Time-dependent density functional theory (TD-DFT)