کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238791 | 968954 | 2006 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: Part 1
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: Part 1 Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: Part 1](/preview/png/1238791.png)
چکیده انگلیسی
The Gaussian 98 program package was applied with the ab initio HF method since in this case beside the infrared also the Raman spectoroscopic properties appear in the output file. On the basis of the calculated force constants and geometric parameters, normal coordinate analysis was applied for the interpretation of the experimental vibrational spectra. Problems arose with the choice of the internal coordinates of the molecules. Full interpretations of the vibrational fundamentals of the compounds are presented. The relative mean deviations between the measured and calculated frequencies were below 1%.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 63, Issue 2, February 2006, Pages 349-360
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 63, Issue 2, February 2006, Pages 349-360
نویسندگان
Henrietta Endrédi, Ferenc Billes, Monica ToÅa, Cornelia Majdik, Florin Dan Irimie,