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

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/
http://irep.iium.edu.my/46442/
http://irep.iium.edu.my/46442/1/how2015.pdf
id iium-46442
recordtype eprints
spelling iium-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 PeerReviewed 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 E-ISSN 1573-8779 http://www.springer.com/chemistry/inorganic+chemistry/journal/10947
repository_type Digital Repository
institution_category Local University
institution International Islamic University Malaysia
building IIUM Repository
collection Online Access
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/
http://irep.iium.edu.my/46442/
http://irep.iium.edu.my/46442/1/how2015.pdf
first_indexed 2023-09-18T21:06:08Z
last_indexed 2023-09-18T21:06:08Z
_version_ 1777410945427963904

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