کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9610513 | 47207 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of solvent effects on reactant-modifier complexes in enantioselective hydrogenation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio study of solvent effects on reactant-modifier complexes in enantioselective hydrogenation Ab initio study of solvent effects on reactant-modifier complexes in enantioselective hydrogenation](/preview/png/9610513.png)
چکیده انگلیسی
In order to investigate enantiodifferentiation mechanism on a molecular level one-to-one complexes between protonated cinchonidine and methyl pyruvate, ketopantolactone as well as 1-phenylpropane-1,2-dione with and without an acetic acid molecule were investigated computationally with ab initio quantum chemical method at the Hartree-Fock level using 6-31G* basis set. The stabilities of the diastereomeric complexes and the electronic structure of the reactants were examined in order to correlate molecular level properties and enantioselectivity with the solvent effect (acetic acid versus toluene). A correlation between the keto carbonyl orbital energies and the complex stability was found. However, the enantiodiscrimination could not solely be explained in these terms. Acetic acid was found to have a large influence on the keto carbonyl orbital energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 100, Issues 3â4, 28 February 2005, Pages 373-377
Journal: Catalysis Today - Volume 100, Issues 3â4, 28 February 2005, Pages 373-377
نویسندگان
A. Taskinen, E. Toukoniitty, V. Nieminen, D. Yu. Murzin, M. Hotokka,