Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea
Joint Authors
Zafar, Zafar Iqbal
Tahir, Muhammad Nawaz
Altaf, Ataf A.
Shahzad, Adnan
Gul, Zarif
Khan, Sher A.
Badshah, Amin
Khan, Ezzat
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-02-24
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Altaf, Ataf A.& Shahzad, Adnan& Gul, Zarif& Khan, Sher A.& Badshah, Amin& Tahir, Muhammad Nawaz…[et al.]. 2015. Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea. Journal of Chemistry،Vol. 2015, no. 2015, pp.1-5.
https://search.emarefa.net/detail/BIM-1067686
Modern Language Association (MLA)
Altaf, Ataf A.…[et al.]. Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea. Journal of Chemistry No. 2015 (2015), pp.1-5.
https://search.emarefa.net/detail/BIM-1067686
American Medical Association (AMA)
Altaf, Ataf A.& Shahzad, Adnan& Gul, Zarif& Khan, Sher A.& Badshah, Amin& Tahir, Muhammad Nawaz…[et al.]. Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea. Journal of Chemistry. 2015. Vol. 2015, no. 2015, pp.1-5.
https://search.emarefa.net/detail/BIM-1067686
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1067686