Condensed Aromatics. Part V

Cyvín, S. J.; Brünvoll, J.; Cyvin, Bjørg N.; Mastryukov, V. S.

doi:10.1515/zna-1979-1219

Cited by 14 publications

(8 citation statements)

References 5 publications

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“…The predicted anharmonic frequencies agree well with the observed fundamentals except for one of the B 3g modes (3031 cm -1 ), as shown in Table 4, indicating that this particular frequency is a likely candidate for Fermi resonance. The computed mean amplitudes of vibration ( Figure 3) are in good agreement with the reported values, 35,36 indicating that the final force field is reliable.…”

Section: Resultssupporting

confidence: 83%

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

1996

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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 .

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Section: Resultssupporting

confidence: 83%

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

1996

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“…elsewhere [5,28]. Following the classification of distances developed previously [5,28] we give a summary of the appropriate ranges of mean amplitudes in Figure 8.…”

Section: Mean Amplitudes Of Vibrationmentioning

confidence: 99%

“…In our previous works [1][2][3][4][5][6], the Hückel molecular orbital theory [7] was combined with theoretical analysis in vibrational spectroscopy [8]. In the present work this theory is applied to chrysene.…”

Section: Introductionmentioning

confidence: 99%

Condensed Aromatics. Part XV. Chrysene

Cyvin

Klæboe

Whitmer

et al. 1982

Zeitschrift Für Naturforschung A

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The in-plane and out-of-plane molecular vibrations of chrysene are analysed. Complete sets of independent symmetry coordinates are constructed. The in-plane vibrational frequencies are calculated both by the simple five-parameter approximation and the method of Califano with collaborators. They show a satisfactory agreement with observed values. Calculated frequencies for the out-of-plane vibrations were obtained from a five-parameter approximation. Mean amplitudes of vibration are discussed, and selected values reported. Spectra of chrysene were recorded in Raman and infrared. An almost complete assignment of observed fundamentals was achieved with the aid of the calculated frequencies.

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“…Corannulenes or circulenes have been of interest in chemistry over the years, both on theoretical (Kitaigorodskii, Mirskaya & Bereznitskaya, 1970;Boyd, Fyfe & Wright, 1974;Kao & Allinger, 1977;Agranat, Hess & Schaad, 1980;Randic & Trinajstic, 1984) and spectroscopic grounds (Babkov & Kovner, 1973;Cyvin, Cyvin & Brunvoll, 1979;Cyvin, Brunvoll & Cyvin, 1984;Cyvin, 1982), and also because of biological consideration of their carcinogenicity (mainly for coronene).…”

Section: Introductionmentioning

confidence: 99%