Theoretical Study of Tautomerization in 1,5-Dimethyl-6-Thioxo-1,3,5-Triazinane-2,4-Dione
- 作者: Shajari N.1, Ghiasi R.2
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隶属关系:
- Department of Chemistry, Zanjan Branch
- Department of Chemistry, Faculty of Science, East Tehran Branch
- 期: 卷 59, 编号 3 (2018)
- 页面: 541-549
- 栏目: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/161907
- DOI: https://doi.org/10.1134/S002247661803006X
- ID: 161907
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详细
In this work, the tautomeric transformations of a 1,5-dimethyl-6-thioxo-1,3,5-triazinane-2,4-dione molecule are explored at the M062X/6-311G(d,p) level of theory in gas and solution phases. These calculations show that the 1,5-dimethyl-6-thioxo-1,3,5-triazinane-2,4-dione isomer is more stable than its tautomer (4-hydroxy-1,5-dimethyl-6-thioxo-5,6-dihydro-1,3,5-triazin-2(1H)-one) in gas and solution phases. The frontier molecular orbitals and band gap energy calculations are performed at the M062X/6-311G(d,p) level in gas and various solvents. Solvent effects are analyzed using the self-consistent reaction field method based on the polarizable continuum model in chloroform, chlorobenzene, tetrahydrofurane, dichloromethane, and quinoline. The solvent effect on the N–H and C=O vibrations is explored. Also, natural bond orbital (NBO) analysis was used to understand the structure and bonding of the molecule.
作者简介
N. Shajari
Department of Chemistry, Zanjan Branch
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Zanjan
R. Ghiasi
Department of Chemistry, Faculty of Science, East Tehran Branch
编辑信件的主要联系方式.
Email: rezaghiasi1353@yahoo.com
伊朗伊斯兰共和国, Qiam Dasht, Tehran
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