S0 and S1 spectroscopy of jet cooled 9-cyano-10-methylanthracene: The methyl group as a molecular rotor

Mordziński, Andrzej; Leś, Andrzej; Stepanenko, Yuriy; Rycombel, Jakub; Adamowicz, Ludwik

doi:10.1016/j.jms.2005.06.007

Cited by 6 publications

(10 citation statements)

References 28 publications

(42 reference statements)

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“…Fig. 1 is in agreement with the spectrum of Mordziń ski et al [14]. The intensity distribution in this spectrum suggests the change of significant conformation by the S 1 S 0 excitation.…”

Section: Methodssupporting

confidence: 90%

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A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations

et al. 2006

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“…Fig. 1 is in agreement with the spectrum of Mordziń ski et al [14]. The intensity distribution in this spectrum suggests the change of significant conformation by the S 1 S 0 excitation.…”

Section: Methodssupporting

confidence: 90%

“…However, no definite assignment was made. Very recently, Mordziń ski et al also reported the electronic spectra of 9MA and 9-cyano-10-methylanthracence to investigate the internal rotation of the methyl group and the coupling of the motions of the two methyl groups [14]. They observed six low-frequency bands in the FE spectrum of 9MA.…”

Section: Introductionmentioning

confidence: 99%

A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations

et al. 2006

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“…The most probable reason is that the PES for the methyl rotation becomes two dimensional. For the majority of methyl substituted anthracenes, a frequency spacing of about 50 cm À1 builds a typical progression of internally hindered rotation of the methyl group in the excited state, also in the region of anthracene ring ''breathing'' vibration 12 1 0 [5,14]. These bands consist of several transitions separated by 4-6 cm À1 .…”

Section: Discussionmentioning

confidence: 98%

“…Recently, the fluorescence excitation and dispersed fluorescence spectra of 9,10-cyanomethylanthracene were measured and reported in [5]. There are many low frequency modes in the blue side from the 0-0 transition in fluorescence excitation spectrum, which are due to the internal rotation of the methyl group.…”

Section: Introductionmentioning

confidence: 99%

“…SVLF spectra obtained upon the excitation of the different vibronic transitions allow us to make assignments of some of the ground state vibrational modes and prove their correspondence to the excited state vibrational bands. Theoretical ab initio calculations in [5] have shown a p/6 phase shift of the methyl group in the S 1 state with respect to the ground state. The energy barriers for the rotation of the methyl group were calculated as 17 and 39 cm À1 in the S 0 and S 1 states, respectively, much lower than those for MA.…”

Section: Introductionmentioning

confidence: 99%

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Electronic spectroscopy and methyl internal rotation dynamics of 9,10-dimethylanthracene

Stepanenko¹,

Sobolewski²,

Mordziński³

2005

Journal of Molecular Spectroscopy

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Reconciliation of Experimental and Computed Thermodynamic Properties for Methyl-Substituted 3-Ring Aromatics. Part 1: 9-Methylanthracene

2022

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Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for 9-methylanthracene (Chemical Abstracts registry number 779-02-2) are reported. Experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry, comparative ebulliometry, inclinedpiston manometry, vibrating-tube densitometry, and oxygen bomb calorimetry. The critical temperature, pressure, and density were estimated based on these measurements with well-established correlations. Molar thermodynamic functions for the condensed and ideal-gas states were derived from the experimental results. Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies using B3LYP hybrid density functional theory with def2-QZVPD basis set. Excellent accord between computed and experimentally derived ideal-gas entropies is shown, once account is taken of coupled low-frequency vibrational modes reported in the literature. The enthalpy of formation for 9-methylanthracene in the gas phase was computed with an atom-equivalent based protocol described recently, and excellent agreement with the experimental value is seen. All experimental results are compared with property values reported in the literature. Multiple large inconsistencies in literature property values are resolved here.

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S0 and S1 spectroscopy of jet cooled 9-cyano-10-methylanthracene: The methyl group as a molecular rotor

Cited by 6 publications

References 28 publications

A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations

A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations

Electronic spectroscopy and methyl internal rotation dynamics of 9,10-dimethylanthracene

Reconciliation of Experimental and Computed Thermodynamic Properties for Methyl-Substituted 3-Ring Aromatics. Part 1: 9-Methylanthracene

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