کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7810807 | 1501766 | 2013 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical, spectroscopic and X-ray diffraction studies of 5-methoxy-2-({4-[3-methyl-3-mesityl-cyclobutyl]-thiazol-2-yl}-hydrazonomethyl)-phenol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The title molecule, 5-methoxy-2-({4-[3-methyl-3-mesityl-cyclobutyl]-thiazol-2-yl}-hydrazonomethyl)-phenol (C25 H29 N3 O2 S), was prepared and characterized by elemental analysis, 1H NMR, 13C NMR, IR and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P21/c with a = 18.9647(4) Ǻ, b = 11.0203(3) Ǻ, c = 10.8562(2) Ǻ and β = 91.546(2)°. In addition to the molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state, were calculated using the Hartree-Fock and density functional methods with the 6-31G(d, p) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structure. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The calculated first hyperpolarizability of the title compound are greater than those of urea. DFT calculations of the molecular electrostatic potentials, frontier molecular orbitals and thermodynamic properties of the title compound were carried out at the B3LYP/6-31G(d, p) level of theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1048, 24 September 2013, Pages 382-391
Journal: Journal of Molecular Structure - Volume 1048, 24 September 2013, Pages 382-391
نویسندگان
Hanife SaraçoÄlu, Alaaddin Cukurovali,