کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236335 | 1495288 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical and experimental study of vibrational properties of alkyl xanthates
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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: A theoretical and experimental study of vibrational properties of alkyl xanthates A theoretical and experimental study of vibrational properties of alkyl xanthates](/preview/png/1236335.png)
چکیده انگلیسی
Geometrical structure and vibrational modes of potassium and sodium ethyl/heptyl xanthates were studied, using both theoretical and experimental methods. Both Hartree–Fock and density functional theory were used. The experimental method used was infrared absorption spectroscopy (FTIR). Our work showed that vibrational frequencies calculated with density functional theory, using the local density approximation, are in very good agreement with experiments. The results were not improved by using the more sophisticated and computationally demanding B3LYP functional.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3–4, November 2006, Pages 887–895
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3–4, November 2006, Pages 887–895
نویسندگان
Pär Hellström, Sven Öberg, Andreas Fredriksson, Allan Holmgren,