Force Field and Assignment of the Vibrational Spectrum of Anthracene:  Theoretical Prediction

Abstract

A complete set of force constants and their corresponding scale factors were obtained by fitting the experimental frequencies of naphthalene-d 0 and -d 8 to the ab initio force field obtained at the HF/4-21G level. A recently developed fitting procedure is used for this purpose with a modification. The fitting is extremely successful in producing a force field which reproduces the frequencies within an average deviation of 5.7 cm -1 for naphthalene-d 0 and 4.0 cm -1 for naphthalene-d 8 from the experimentally observed fundamentals. The ab initio force constants of anthracene were obtained using the same level of theory and scaled using the scale factors of naphthalene. The earlier assignments were either confirmed or reassigned utilizing the frequencies and potential energy distributions derived from the scaled force field. The agreement between the experimental and predicted fundamentals were excellent for this molecule containing 24 atoms, giving an average deviation of 8.2 cm -1 .

Incorporation of Anthracene into Zeolites: Confinement Effect on the Recombination Rate of Photoinduced Radical Cation‐Electron Pair

“…[1] The near-IR FT-Raman spectra recorded immediately after the ANT and zeolite powders mixing, exhibit the spectral characteristics of both solid ANT and dehydrated ZSM-5 ( (Figure 2 spectrum a). [22][23][24] The most prominent Raman bands of ZSM-5 zeolites were found to be around 800 and 380 cm À1 . [25] During the sorption process, the ANT Raman features evolved from the characteristic ANT bulk state spectrum to that of the occluded species whereas the Raman features of the zeolite host do not change significantly with 1 ANT/UC loading.…”

Phonon dispersions of hydrogenated and dehydrogenated carbon nanoribbons

“…In particular, PAHs have been studied extensively by molecular spectroscopy experiments [24][25][26][27][28][29] and quantum chemical calculations. Semiempirical calculations and ab initio MO [30][31][32][33][34] or DFT 35,36 calculations have been performed so far, and compared with much experimental data. These theoretical approaches are in principle applicable to any nanoscale structure.…”

Infrared Microscopy as a Probe of Composition within a Model Biofuel Cell Electrode Prepared from Trametes versicolor Laccase

“…The full spectrum labeled “An‐MWCNT rich” was obtained from cathode areas that contained a high loading of An‐MWCNTs, as evidenced by sharp peaks near 1781 cm −1 , 1724 cm −1 and 881 cm −1 . The latter is a signature of the B 3u out‐of‐plane vibration of the anthracene moiety, while the former two bands are characteristic of carbonyl stretching vibrations in An‐MWCNTs (Figures and S5). The lower spectrum in the “An‐MWCNT rich” pair in Figure , recorded just after application of catalyst ink but prior to electrochemical measurements, is included to highlight the spectral region associated with ionomer and is discussed further below.…”