Title of article
Automerization in tetramethyl-cyclobutadiene
Author/Authors
Mediavilla، نويسنده , , C. and Tortajada، نويسنده , , J. and Baonza، نويسنده , , V.G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
4
From page
387
To page
390
Abstract
The automerization of the tetramethyl-cyclobutadiene (TMCBD) has been modeled using a multiconfigurational methodology (MCSCF) in order to analyze the influence of tunnelling in the experimental Raman spectrum. We successfully predict the appearance of additional bands in the experimental Raman spectrum of TMCBD which cannot be predicted within the harmonic approximation. Our results show good agreement with previous calculations on the automerization of the cyclobutadiene (CBD).
Journal title
Chemical Physics Letters
Serial Year
2008
Journal title
Chemical Physics Letters
Record number
1923771
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