کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232957 968800 2015 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Infrared and Raman spectra and theoretical calculations for benzocyclobutane in its electronic ground state
ترجمه فارسی عنوان
طیف های مادون قرمز و رامان و محاسبات تئوری برای بنزوکسیوبوآنتان در حالت پایه الکترونیکی آن
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
چکیده انگلیسی


• The infrared and Raman spectra of bicyclobutane vapor and liquid have been recorded and assigned.
• The computed spectra from DFT calculations match the experimental spectra very well.
• Ab initio calculations were used to obtain the structure of the molecule and this was compared to related bicyclic molecules.
• Very distinct infrared band types were observed.
• The low-frequency skeletal modes are a reflection of the ring rigidity.

The infrared and Raman spectra of vapor-phase and liquid-phase benzocyclobutane (BCB) have been recorded and assigned. The structure of the molecule was calculated using the MP2/cc-pVTZ basis set and the vibrational frequencies and spectral intensities were calculated using the B3LYP/cc-pVTZ level of theory. The agreement between experimental and calculated spectra is excellent. In order to allow comparisons with related molecules, ab initio and DFT calculations were also carried out for indan (IND), tetralin (TET), 1,4-benzodioxan (14BZD), 1,3-benzodioxan (13BZD) and 1,4-dihydronaphthalene (14DHN). The ring-puckering, ring-twisting, and ring-flapping vibrations were of particular interest as these reflect the rigidity of the bicyclic ring system. The infrared spectra of BCB show very nice examples of vapor-phase band types and combination bands.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 136, Part A, 5 February 2015, Pages 58–63
نویسندگان
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