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Journal of Chemistry
Volume 2015 (2015), Article ID 913435, 5 pages
Research Article

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

1Department of Chemistry, Government College University, Faisalabad 38000, Pakistan
2Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Chakdara 18550, Pakistan
3Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan
4Department of Physics, University of Sargodha, Sargodha, Punjab 40100, Pakistan
5Inorganic Chemistry Division, Institute of Chemical Sciences, Bahauddin Zakariya University, Multan 60800, Pakistan

Received 13 November 2014; Revised 5 February 2015; Accepted 12 February 2015

Academic Editor: Marc Visseaux

Copyright © 2015 Ataf A. Altaf et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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–H⋯S) 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.