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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: How, Fiona Ni Foong, Jamaluddin, N., Abdul Halim, S. N., Lee, V. S.
Format: Article
Language:English
Published: Pleiades Publishing, Ltd. 2015
Subjects:
QD Chemistry
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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spelling my.iium.irep.464422016-07-14T08:15:16Z http://irep.iium.edu.my/46442/ Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea How, Fiona Ni Foong Jamaluddin, N. Abdul Halim, S. N. Lee, V. S. QD Chemistry 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. Pleiades Publishing, Ltd. 2015-01-23 Article REM application/pdf en http://irep.iium.edu.my/46442/1/how2015.pdf How, Fiona Ni Foong and Jamaluddin, N. and Abdul Halim, S. N. 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 http://www.springer.com/chemistry/inorganic+chemistry/journal/10947
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
topic QD Chemistry
spellingShingle QD Chemistry
How, Fiona Ni Foong
Jamaluddin, N.
Abdul Halim, S. N.
Lee, V. S.
Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
description 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.
format Article
author How, Fiona Ni Foong
Jamaluddin, N.
Abdul Halim, S. N.
Lee, V. S.
author_facet How, Fiona Ni Foong
Jamaluddin, N.
Abdul Halim, S. N.
Lee, V. S.
author_sort How, Fiona Ni Foong
title Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
title_short Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
title_full Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
title_fullStr Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
title_full_unstemmed Structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
title_sort structure determination and tautomeric transition of 3-amino-1{[bis(benzylsulfanyl)methylidene]amino}urea
publisher Pleiades Publishing, Ltd.
publishDate 2015
url http://irep.iium.edu.my/46442/1/how2015.pdf
http://irep.iium.edu.my/46442/
http://www.springer.com/chemistry/inorganic+chemistry/journal/10947
_version_ 1643612997983141888
score 13.211869

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