Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea

How, F.N.F. and Jamaluddin, N. and Halim, S.N.A. and Lee, V.S. (2015) Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea. Journal of Structural Chemistry, 56 (7). pp. 1431-1436. ISSN 0022-4766,

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Official URL: DOI: 10.1134/S002247661507029X


The single crystal X-ray analysis of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea shows that the compound crystallizes in the triclinic system with the space group P-1 and Z = 4. The asymmetric unit contains two independent molecules of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea. Both bis(benzylsulfanyl)methylidene groups are in a trans configuration with respect to the C16/O1/N3/N4 and C32/O2/N7/N8 fragments, respectively. The tautomeric transition energies of the three tautomeric forms are calculated at the generalized gradient approximation (GGA) level by the BLYP/DND method to estimate the kinetic and thermodynamic barriers. The keto form has a lower energy than the other two forms. Relatively lower values of kinetic barriers (about 58 kcal/mol for the transition between (a) and (b) forms) are found.

Item Type: Article
Uncontrolled Keywords: Carbohydrazide; Urea derivatives; Sulfur based molecule; Hydrogen interaction; Tautomeric transition
Subjects: Q Science > QD Chemistry
Depositing User: Mrs. Siti Mawarni Salim
Date Deposited: 30 Aug 2016 06:20
Last Modified: 30 Aug 2016 06:20

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