کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418703 | 1506968 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mono-, di-, tri- and tetraphosphatriafulvenes: Electronic structure and aromaticity
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Aromaticity and electronic structure of triafulvenes containing 1, 2, 3 and 4 phosphorus atoms were studied using Density Functional Theory computations. It was found that the donor-acceptor interaction between the “filled” ring- and “empty” exo-Lewis-Ï orbitals is a good criterion for the aromaticity of triafulvenes. Although phosphorus is less electronegative than carbon, the exo-phosphorus increases, whereas the ring-phosphorus decreases the aromaticity. We have shown that the aromatic stabilization effect of the exo-phosphorus is larger than the destabilization of the ring-phosphorus. The final order of the aromaticity, compared with some reference compounds is cyclopropenone > 4-silatriafulvene â 4-phosphatriafulvene > 1,4-diphosphatriafulvene > methylenecyclopropene > 1-phosphatriafulvene > 1,2,4-triphosphatriafulvene > 1,2-diphosphatriafulvene > 3,4-diphosphatriafulvene > 1,2,3,4-tetraphosphatriafulvene. The two last compounds are non-aromatic, ylidic structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 27-35
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 27-35
نویسندگان
Tibor Höltzl, Minh Tho Nguyen, Tamás Veszprémi,