Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
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....
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Pleiades Publishing, Ltd.
2015
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/46442/1/how2015.pdf http://irep.iium.edu.my/46442/ http://www.springer.com/chemistry/inorganic+chemistry/journal/10947 |
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| Summary: | 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. |
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