کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1237279 968887 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds
چکیده انگلیسی
The spectral properties of 1,6,7,12,13,18-hexaazatrinaphthylene (HATN) and a number of related compounds are modeled using density functional theory, B3LYP. The calculations predict the frequencies with mean absolute deviation of 6 cm−1 and there is little improvement on going to basis sets larger than 6-31G(d). The substituent effects on the observed spectra are modeled effectively in both frequency shifts and relative intensities. The electronic properties may be predicted using TD-DFT and these are in very good agreement, in terms of transition energies and intensities, with the experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 72, Issue 1, February 2009, Pages 209-213
نویسندگان
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