کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591662 | 1507017 | 2005 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of the structures and dynamic stereochemistry of biaryls
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The static and dynamic stereochemistry of biphenyl (1), 1-phenylnaphthalene (2), 1-phenylanthracene (3), 9-phenylanthracene (4), 1,1â²-binaphthyl (5), 1,1â²-naphthylanthracene (6), 1,9â²-naphtylantracene (7), 1,1â²-bianthryl (8), 9,9â²-bianthryl (9) and 1,9â²-bianthryl (10) were examined using ab initio molecular orbital (MO) and the Becke, Lee, Yong and Parr density functional (B3LYP) methods. The structure of the ground states, the activation energies for rotation about the Ï-bonds of compounds 1-10 and the nature of deformation of aromatic rings in the equilibrium structures and saddle point geometries were also investigated. Studies on the HF/6-31G*//Hf/3-21G, MP2/6-31G*//HF/3-21G and B3LYP/6-31G*//HF/3-21G levels of theory confirm that compounds 5, 6 and 8 should racemize preferably the anti path, (with about 9 kcal molâ1 lower energy than the syn path). However, the resulted racemization energy for compound 5 through the syn path is found to contradict the previously reported semi-empirical calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 41-51
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 41-51
نویسندگان
Davood Nori-shargh, Sakineh Asadzadeh, Fatemeh-Rozita Ghanizadeh, Farzad Deyhimi, Mostafa Mohammadpour Amini, Saeed Jameh-Bozorghi,