کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1406268 1501845 2010 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Conformational preferences of sterically congested 2-imidazolidinone using X-ray analysis and computational studies. Part 1: Trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Conformational preferences of sterically congested 2-imidazolidinone using X-ray analysis and computational studies. Part 1: Trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone
چکیده انگلیسی
The X-ray crystal structure of trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone 2 [C13H24N2O2: MF = 240.34, monoclinic, P21/c (#14), a = 12.313(4) Å, b = 15.090(2) Å, c = 16.246(2) Å, β = 98.33(1)°, V = 2986.8(9) Å3, Z = 8, Dcalc = 1.069 g/cm3, μ(Cu-Kα) = 5.74 cm−1, F000 = 1056.00, T = 25.0 °C, R = 0.040] was determined, and confirmed the occurrence of two molecules of the s-transoid 2a and 2b which are connected together by two hydrogen bonds. The crystal cohesion is ensured by a network of intermolecular hydrogen bonding. The conformational analysis of the s-transoid 2a and 2b was performed by molecular mechanic, and showed the occurrence of one minimum for each molecule. Moreover RM1 semi-empirical and DFT/B3LYP calculations were applied to investigate the conformational preferences of the trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone 2 and to correlate between calculated conformations and the structure in solid state. It has been found that the lowest energetic conformer computed gives the greatest correspondence with experimental solid state data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 969, Issues 1–3, 22 April 2010, Pages 145-154
نویسندگان
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