کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770084 | 1501939 | 2005 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Crystal structure, vibrational and NMR studies and chemical quantum calculations of 2-phenylazo-5-nitro-6-methyl-pyridine (C12H10N4O2)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Crystal structure, vibrational and NMR studies and chemical quantum calculations of 2-phenylazo-5-nitro-6-methyl-pyridine (C12H10N4O2) Crystal structure, vibrational and NMR studies and chemical quantum calculations of 2-phenylazo-5-nitro-6-methyl-pyridine (C12H10N4O2)](/preview/png/9770084.png)
چکیده انگلیسی
Synthesis of 2-phenylazo-5-nitro-6-methyl-pyridine is described. Its X-ray structure is reported and discussed in terms of the molecular conformation of this compound. The crystal is triclinic, space group P-1, with the unit cell parameters a=6.372(1), b=7.522(2), c=12.495(2)Â Ã
, and α=6.372(1), β=89.62(3)° and γ=101.57(3)°. The pyridine and phenyl rings are planar deflected by torsional angle Ψ=4.8(3)°. The crystal structure is stabilised by non-classical hydrogen interaction of the C-Hâ¯O type with Câ¯O distance 3.307(5) Ã
, Hâ¯O distance 2.481(3) Ã
and C-Hâ¯O angle equal to 147.8(3)°. These interactions in the crystal structure couple pairs of the molecules related by an inversion centre. FT-IR, Raman and NMR spectra of this compound have also been measured. The 6-31G(d,p) basis set with the B3LYP functional has been used to discuss the structure and dynamics of the compound studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 377-392
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 377-392
نویسندگان
J. Michalski, E. Kucharska, M. Wandas, J. Hanuza, A. WaÅkowska, M. MÄ
czka, Z. Talik, S. Olejniczak, M.J. Potrzebowski,