Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals
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The reaction of 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium (MTPT) iodide with diiodine in a solution leads to monoiodide crystal structure that in excess of iodine gives the unusual tetraiodide anion with two central iodine atoms in disorder. The bonding within the anion has been characterized as I–…I2…I–; the existence of the bound iodine molecule inside has been proven by the characteristic band in experimental and calculated Raman spectra. Non-covalent interactions of MTPT in considered crystal structures are different. Monoiodide anion as a strong electron donor allows the formation of the S…I chalcogen bonds that are absent in tetraiodide structure. The features of halogen bonds within the I42– anion are also performed.
Keywords1,2,4-Triazine 1,2,4-Triaziniumoligoiodide Tetraiodide Halogen bond Chalcogen bond
The work was financially supported by the Ministry of Education and Science of the Russian Federation, grant 4.1157.2017/4.6, and by the Government of the Russian Federation, Act 211, contract No. 02.A03.21.0011.
Compliance with ethical standards
All ethical guidelines have been adhered to.
Conflict of interest
The authors declare that they have no conflict of interest.
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