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Synthesis,crystal structure,and theoretical studies of N(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl) pyrimidin-2-amine
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نویسنده
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jin j.-c. ,sun z.-h. ,yang m.-y. ,wu j. ,liu x.-h.
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منبع
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journal of chemistry - 2013 - دوره : 2013 - شماره : 0
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چکیده
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The title compound (c18h13clf3n 3o) were synthesized and recrystallized from ch3oh. the compound was characterized by h 1 nmr,ms,hrms,and x-ray diffraction. the compound crystallized in the monoclinic space group p 2 (1) / n with a = 8.2354 (14),b = 12.686 (2),c = 16.633 (3) å,90,β = 97.951 (3),γ = 90 °,v = 1721.0 (5) å 3,z = 4,and r = 0.0376 for 1933 observed reflections with i > 2 σ (i). x-ray analysis reveals that intermolecular n-h n interactions exist in the adjacent molecules. theoretical calculation of the title compound was carried out with hf/6-31g (d,p),b3lyp/6-31g (d,p). the full geometry optimization was carried out using 6-31g (d,p) basis set and the frontier orbital energy. the optimized geometric bond lengths and bond angles obtained by using hf and dft (b3lyp) showed the best agreement with the experimental data. © 2013 jian-chang jin et al.
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آدرس
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college of biology and environmental engineering,zhejiang shuren university,hangzhou, China, college of chemical engineering and materials science,zhejiang university of technology, China, college of chemical engineering and materials science,zhejiang university of technology, China, college of chemistry,nankai university, China, college of chemical engineering and materials science,zhejiang university of technology, China
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Authors
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