کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5227218 | 1383599 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational and experimental studies of the conformational reactions of 1,3,5-tris(pentaphenylphenyl)benzene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
Computational analyses of the five possible functional group rotations in 1,3,5-tris(pentaphenylphenyl)benzene (1) were conducted at three disparate levels of theory: AM1, HF/STO-3G, and B3LYP/6-31G(d). The ground state and transition state structures were located for all of the conformational reactions, and the free energies of activation for these processes were calculated. In addition, compound 1 was resolved by low-temperature chromatography on a chiral support, and its barrier to racemization was determined by dynamic chromatography. These computational and experimental results are compared with data from dynamic NMR studies of 1 in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Tetrahedron - Volume 63, Issue 48, 26 November 2007, Pages 11902-11910
Journal: Tetrahedron - Volume 63, Issue 48, 26 November 2007, Pages 11902-11910
نویسندگان
Robert A. Jr., Christina M. Kraml, Neal Byrne, Frederick J. Coughlin,