کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407918 | 1501901 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An experimental and DFT analysis of coupling constants in [31P(CH3)nH(4−n)]+ systems where n = 0–4 with a note on [14N(C2H5)4]+ and [31P(C2H5)4]+
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The experimentally determined coupling constants of phosphonium cations of general formula [P(CH3)nH(4−n)]+ where n = 0–4 have been gathered and those corresponding to P(CH3)4+ measured again. They have been compared with the coupling constants computed at the B3LYP/6-311++G(d,p)//B3LYP//6-311++G(d,p) level. The agreement is highly satisfactory save for 1JPC and for 1JPH. The last problem is probably related to specific solvation through hydrogen bonds. The cases of P(C2H5)4+ and N(C2H5)4+ were also examined to provide a basis for the fact that β protons show a large coupling constant with 14N than α protons.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 837, Issues 1–3, 30 June 2007, Pages 147–152
Journal: Journal of Molecular Structure - Volume 837, Issues 1–3, 30 June 2007, Pages 147–152
نویسندگان
María-Luisa Jimeno, Ibon Alkorta, José Elguero,