کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770481 1501949 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A matrix isolation and ab initio study of the hydrogen bonded complexes of acetylene with pyridine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
A matrix isolation and ab initio study of the hydrogen bonded complexes of acetylene with pyridine
چکیده انگلیسی
Hydrogen bonded complexes of acetylene and pyridine were studied using matrix isolation spectroscopy and ab initio computations. The adduct was formed by depositing acetylene and pyridine in an argon matrix and a 1:1 C2H2-NC5H5 complex was identified using infrared spectroscopy. Formation of the adduct was evidenced from the shifts in the vibrational frequencies of C2H2 in the complex compared with that of free C2H2. The molecular structure, vibrational frequencies and stabilization energies of the complex were computed at the HF/6-31++G** and B3LYP/6-31++G** levels. We located one minimum on the potential surface, corresponding to a strongly bound C2H2-NC5H5 n-σ complex. Both experimental and computational data indicated that C2H2 acts as a proton donor and C5H5N as a proton acceptor.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 733, Issues 1–3, 3 January 2005, Pages 187-192
نویسندگان
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