کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1409406 1501823 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study
چکیده انگلیسی

The infrared spectra of the hydrogen bonded complexes of acetylene-boric acid have been investigated in solid nitrogen matrix. We have observed the 1:1 acetylene-boric acid complex in the nitrogen matrix. Formation of the complex was evidenced from the shifts in the vibrational frequencies corresponding to the modes involving the acetylene and boric acid submolecules in the complex. The structure of the complexes and the energies were computed at HF, B3LYP and MP2 levels of theory using 6-31++G** basis sets. Only one minimum was obtained, which corresponded to a complex with both OH⋯π and CH⋯O interactions. In this complex boric acid acts as a proton donor to the acetylene π-cloud and proton acceptor to the acidic hydrogen in acetylene. The computed vibrational frequencies of acetylene–boric acid complexes at B3LYP/6-31++G** level corroborated well with the experimental frequencies. Calculations were also performed for the higher 2:1 and 3:1 acetylene–boric acid complexes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 991, Issues 1–3, 5 April 2011, Pages 35–41
نویسندگان
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