کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236343 | 1495288 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis](/preview/png/1236343.png)
چکیده انگلیسی
An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably close in comparison with experimental ones, with less demanding computational time. Data obtained from DFT computation were used to perform a normal coordinate analysis to complement and give insight in the experimental vibrational assignment. Calculated dipole moments and relative stabilities of isomers coherently support experimental statements given in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 935-945
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 935-945
نویسندگان
Guillermo Diaz Fleming, Rainer Koch, M.M. Campos Vallete,