Literature DB >> 16710484

The absorption spectra of anisole-h8, anisole-d3 and anisole-d8. The assignment of fundamental vibrations in the S0 and the S1 states.

L J H Hoffmann1, S Marquardt, A S Gemechu, H Baumgärtel.   

Abstract

The REMPI spectra of anisole-h8, anisole-d3 and anisole-d8 have been measured. The assignment of the fundamental vibrations of anisole in the S(1) state is supported by quantum chemical model calculations, the isotopic shifts, the comparison with the frequencies of corresponding vibrations in other monosubstituted benzenes, especially phenol, and the overtones, combinations and progressions observed in the spectrum of anisole-h8. The frequencies of the 42 fundamental vibrations of anisole in the S(1) state are evaluated and compared with the frequencies of the corresponding vibrations in the electronic ground state. Some assignments given earlier in the literature have been revised.

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Year:  2006        PMID: 16710484     DOI: 10.1039/b600438p

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  1 in total

1.  Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

Authors:  Franco Egidi; David B Williams-Young; Alberto Baiardi; Julien Bloino; Giovanni Scalmani; Michael J Frisch; Xiaosong Li; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2017-05-24       Impact factor: 6.006

  1 in total

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