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Synthesis,crystal structure,and DFT calculations of 1,3-diisobutyl thiourea
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نویسنده
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altaf a.a. ,shahzad a. ,gul z. ,khan s.a. ,badshah a. ,tahir m.n. ,zafar z.i. ,khan e.
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منبع
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journal of chemistry - 2015 - دوره : 2015 - شماره : 0
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چکیده
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1,3-diisobutyl thiourea was synthesized and characterized by single crystal x-ray diffraction. it gives a monoclinic (α = γ = 90 and β ≠ 90) structure with the space group p21/c. the unit cell dimensions are a = 11.5131 (4) å,b = 9.2355 (3) å,c = 11.3093 (5) å,α = 90°,β = 99.569° (2),γ = 90°,v = 1185.78 (8) å3,and z = 4. the crystal packing is stabilized by intermolecular (n-hs) hydrogen bonding in the molecules. the optimized geometry and mullikan's charges of the said molecule calculated with the help of dft using b3lyp-6-311g model support the crystal structure. © 2015 ataf a. altaf et al.
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آدرس
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department of chemistry,government college university, Pakistan, department of chemistry,university of malakand,dir lower,khyber pakhtunkhwa, Pakistan, department of chemistry,university of malakand,dir lower,khyber pakhtunkhwa, Pakistan, department of chemistry,university of malakand,dir lower,khyber pakhtunkhwa, Pakistan, department of chemistry,quaid-i-azam university, Pakistan, department of physics,university of sargodha,sargodha, Pakistan, inorganic chemistry division,institute of chemical sciences,bahauddin zakariya university, Pakistan, department of chemistry,university of malakand,dir lower,khyber pakhtunkhwa, Pakistan
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Authors
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