کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410768 1501897 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Four conformers observed and characterized in 1-hexyne
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Four conformers observed and characterized in 1-hexyne
چکیده انگلیسی
The microwave spectrum of 1-hexyne (n-butyl acetylene) reveals the presence of four conformers that are characterized. 1-Hexyne is propane with terminal ethynyl and methyl substituents. These substituents can be arranged in anti-anti (AA), gauche-anti (GA, ethynyl gauche), anti-gauche (AG, methyl gauche), gauche-gauche (GG trans), and gauche-gauche' (GG cis) conformations. The first four conformers are observed experimentally and their rotational constants determined. The experiments and ab initio calculations agree that the forms with anti or gauche C(ethynyl)-C-C-C conformations are nearly equally stable. The gauche C(methyl)-C-C-C configuration is higher in energy by several kJ/mol. The GG cis form is not observed and is predicted to be higher in energy. Inclusion of correlation effects in the quantum chemical calculations (MP2 vs. HF or B3LYP density functional methods) is essential for reasonable agreement between experimental results and computational models.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 841, Issues 1–3, 30 September 2007, Pages 22-27
نویسندگان
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