Theoretical Study of Tautomerization in 1,5-Dimethyl-6-Thioxo-1,3,5-Triazinane-2,4-Dione


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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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