کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770381 | 1501947 | 2005 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio and DFT theoretical studies of pyridoxal-5â²-phosphate methylamine Schiff base isomers
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio and DFT theoretical studies of pyridoxal-5â²-phosphate methylamine Schiff base isomers Ab initio and DFT theoretical studies of pyridoxal-5â²-phosphate methylamine Schiff base isomers](/preview/png/9770381.png)
چکیده انگلیسی
Optimized geometries and harmonic frequencies of 15 different isomeric configurations for three tautomeric (enol-, keto-, and zwitterionic) forms of pyridoxal-5â²-phosphate methylamine Schiff base were obtained at the HF and B3LYP levels of theory with the 6-31G* basis set. Additionally, the B3LYP/6-31G* calculations of Raman activities and the B3LYP/6-31+G* calculations of optimized geometries and harmonic force fields were done for the most preferable isomers for investigated three forms of titled molecule. Theoretical vibrational frequencies were compared to FT Raman and infrared spectra of the solid pyridoxal-5â²-phosphate methylamine Schiff base.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 39-51
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 39-51
نویسندگان
G.M. Kuramshina, H. Takahashi,