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s-trans-1,3-butadiene and isotopomers: Vibrational spectra, scaled quantum-chemical force fields, fermi resonances, and C-H bond propertiesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: McKean D.C., Craig N.C., Panchenko Y.N.
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 110
- Номер: 26
- Год издания: 2006
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 8044
- Последняя страница: 8059
- Аннотация: Quadratic quantum-chemical force fields have been determined for s-trans-1,3-butadiene using B3LYP and MP2 methods. Basis sets included 6-311++G**, cc-pVTZ, and aug-cc-pVTZ. Scaling of the force fields was based on frequency data for up to 11 isotopomers, some of these data being original. A total of 18 scale factors were employed, with, in addition, an alteration to one off-diagonal force constant in the A(u) species. MP2 calculations without f functions in the basis perform badly in respect of out-of-plane bending mode frequencies. Centrifugal distortion constants and harmonic contributions to vibration-rotation constants (alphas) have been calculated. Existing experimental frequency data for all isotopomers are scrutinized, and a number of reassignments and diagnoses of Fermi resonance made, particularly in the nu(CH) region. The three types of CH bond in butadiene were characterized in terms of bond length and isolated CH stretching frequency, the latter reflecting data in the nu(CD) region. Broad agreement was achieved with earlier results from local mode studies. Differences in CH bond properties resemble similar differences in propene. A simplified sample setup for recording FT-Raman spectra of gases was applied to four isotopomers of butadiene.
- Добавил в систему: Панченко Юрий Николаевич