6-Chlorothieno[2,3-<Emphasis Type="Italic">e</Emphasis>]-1,4,2-dithiazine-3(2<Emphasis Type="Italic">H</Emphasis>)-thione-1,1-dioxide,Ammonium Salt Sesquihydrate: Synthesis,Crystal Structure and Density Functional Calculations |
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Authors: | Mahmoud Al-Refai Mohanad H Masad Rajab Abu-El-Halawa Jamal N Dawoud Mohammad M Ibrahim Zaher Judeh Basem F Ali |
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Institution: | (1) Department of Chemistry, Al al-Bayt University, Mafraq, 25113, Jordan;(2) Department of Chemistry, Hashemite University, Zarqa, 13115, Jordan;(3) Division of Chemical and Biomolecular Engineering, Nanyang Technological University, Singapore, 637459, Singapore; |
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Abstract: | Abstract The title compound crystallizes in the monoclinic space group C2/c space group, with unit cell dimensions of a = 15.6684(3) ?, b = 7.3974(2) ?, c = 21.2669(5) ?; β = 106.7770(10)° (Z = 8). In the title compound, NH4
+·C5HClNO2S4
–·1.5 H2O, the 1,4,2-dithiazine ring adopts a distorted half-chair conformation. The structure displays several cooperative intermolecular
N/O–H···N/O/S hydrogen-bonding interactions, giving rise to a two-dimensional layers packing motif. The layers are built up
from seven component entities formed via extensive intermolecular N/O–H···N/O/S hydrogen bonds involving 6-chlorothieno2,3-e]-1,4,2-dithiazine-3(2H)-thione-1,1-dioxide anions, ammonium cations and water molecules. The geometry of the title compound was fully optimized
using a Density functional B3LYP/6-31G(d) and B3LYP/6-31+G(d) methods and the results were consistent with experimental values.
The binding energy and associated basis set superposition as well as the thermodynamic quantities were calculated. |
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Keywords: | |
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