کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411121 1501847 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Analysis of molecular structure and vibrational spectra of 1(2H)-phthalazinone
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Analysis of molecular structure and vibrational spectra of 1(2H)-phthalazinone
چکیده انگلیسی

FT-IR and Raman spectra of 1(2H)-phthalazinone have been experimentally recorded in the region 400–4000 cm−1 and 400–3200 cm−1, respectively. The molecular geometry and vibrational frequencies of 1(2H)-phthalazinone in the ground state have been calculated by using ab initio Hartree–Fock (HF) and density functional theory (DFT/B3LYP) calculations with the 6-311++G(d,p) basis set. The obtained optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were in very good agreement with the experimental data. The comparison of the observed fundamental vibrational frequencies and calculated results for the fundamental vibrational frequencies of 1(2H)-phthalazinone exhibits that the scaled B3LYP method is superior compared to the scaled HF method.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 967, Issues 1–3, 1 April 2010, Pages 42–46
نویسندگان
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