کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406062 | 1501834 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate](/preview/png/1406062.png)
چکیده انگلیسی
The title compound, 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid (C24H18N2O4), was prepared from the reaction of 4-methoxyphenylhydrazine with 4-benzoyl-5-phenyl-2,3-dihydro-2,3-furandione, in good yield (63%), and characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction (XRD) and elemental analysis. The compound crystallizes in the monoclinic space group P 21/c with a = 10.9369 Ã
, b = 8.6306 Ã
, c = 23.7823 Ã
and β = 102.461°. Moreover, the molecular geometry from X- ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-31G(d) basis set. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction. İn addition to, molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO) were executed by the B3LYP/6-31G(d) and PBEPBE/ 6-31G(d) method, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 980, Issues 1â3, 10 September 2010, Pages 1-6
Journal: Journal of Molecular Structure - Volume 980, Issues 1â3, 10 September 2010, Pages 1-6
نویسندگان
Sibel Demir, Muharrem Dinçer, Elif Korkusuz, Ä°smail Yıldırım,