Exploring 'Triazole-Thiourea' Based Ligands for the Self-Assembly of Photoluminescent Hg(II) Coordination Compounds

Benaissa Houria; Adarsh Nayarassery N.; Robeyns Koen; Zakrzewski Jakub J.; Chorazy Szymon; Hooper James G. M.; Sagan Filip; Mitoraj Mariusz P.; Wolff Mariusz; Radi Smaail; Garcia Yann

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Exploring 'Triazole-Thiourea' Based Ligands for the Self-Assembly of Photoluminescent Hg(II) Coordination Compounds

机译：基于“三唑 - 硫脲”的光致发光HG（II）配位化合物的自组装配体

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This study represents the first explorative investigation on the supramolecular structural diversity in Hg(II) coordination chemistry with triazole-thiourea ligands leading to a variety of mononuclear, binuclear, and coordination polymers: {[Hg(L1)(2)(L1(-))(2)]} (1), {[Hg-2(L1)(2)(mu(2)-I)(2)I-2]center dot DMSO} (2), {[Hg-(L2)(mu(2)-I)I]center dot MeOH}(proportional to)(3), {[Hg-2(mu-L3(-))4(])}(proportional to) (4), {[HgCl(L4(-)) L4]center dot MeOH} (5), {[Hg-2(L4)(2)(mu(2)-I)(2)(I)(2)]center dot 2MeOH} (6), {[Hg-2(mu(2)-L5(-))(4)]}(proportional to) (7), {[Hg-2(mu(2)-Cl)(2)(L6(-))(2)(L6)(2)]} (8), {[Hg-2(mu(2)-Br)(2)(L6(-))(2)(L6)(2)]} (9), and {[Hg-2(mu(2)-I)(2)(L6(-))(2)(L6)(2)]} (10). A reaction mechanism was suggested for the unexpected ligand rearrangement occurring in {[Hg2I3(mu(3)-L5')]}(proportional to) (11). The ligands were fully characterized including by X-ray crystallography and computational means. This includes six new triazole-thiourea based ligands, namely, 1-R-3-(4H-1,2,4-triazol-4-yl)thiourea (where R = methyl (L1), ethyl (L2), propyl (L3), isopropyl (L4), and its polymorph (L4-poly), allyl (L5), ethyl acetate (L6), and its solvate (L6_MeOH)). Under UV light excitation, 7, 10, and 11 exhibit visible photoluminescence of wide origin, ranging from ligand-centered (LC) fluorescence combined with organic-ligand-to-metal charge transfer (LMCT) emissive states in 7 and 10, up to halide-to-metal charge transfer (XMCT) combined with halide-to-ligand charge transfer (XLCT) emissive states in 11. The variable emission mechanisms in the obtained coordination polymers were elucidated by experimental proofs confronted with theoretical calculations of the electronic densities of states, proving that Hg(II) halide coordination polymers involving flexible 1,2,4-triazole-based ligands form a promising class of luminescent molecular materials.

机译：本研究首次探索性地研究了Hg（II）与三唑硫脲配体的配位化学中的超分子结构多样性，导致了各种单核、双核和配位聚合物：{[Hg（L1）（2）（L1（-）（2）]}（1），{[Hg-2（L1）（2）（mu（2）-I）（2）I-2]中心点DMSO}（2），{[Hg-（L2）（mu（2）-I]中心点MeOH}（与）（3）成比例），（4）（4），{[HgCl（L4（-））L4（L4（L4（-））L4）中心点MEOOH5（5），{[Hg-2（L4（L4）（4）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（5）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（3）（3）（3）（3）（3））（10）。提出了{[Hg2I3（mu（3）-L5'）]}（与[11]成比例）发生意外配体重排的反应机理。通过X射线晶体学和计算手段对配体进行了全面表征。这包括六种新的基于三唑硫脲的配体，即1-R-3-（4H-1,2,4-三唑-4-基）硫脲（其中R=甲基（L1）、乙基（L2）、丙基（L3）、异丙基（L4）及其多晶型物（L4聚）、烯丙基（L5）、乙酸乙酯（L6）及其溶剂化物（L6MeOH））。在紫外光激发下，7、10和11表现出广泛来源的可见光发光，从配体中心荧光（LC）结合有机配体到金属电荷转移（LMCT）发射状态（7和10），到卤化物到金属电荷转移（XMCT）结合卤化物到配体电荷转移（XLCT）发射状态（11）。通过与电子态密度理论计算相结合的实验证明，阐明了所得配位聚合物中的可变发射机制，证明了含柔性1,2,4-三唑配体的Hg（II）卤化物配位聚合物是一类很有前途的发光分子材料。

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《Crystal growth & design》 |2021年第6期|共20页
作者
Benaissa Houria; Adarsh Nayarassery N.; Robeyns Koen; Zakrzewski Jakub J.; Chorazy Szymon; Hooper James G. M.; Sagan Filip; Mitoraj Mariusz P.; Wolff Mariusz; Radi Smaail; Garcia Yann;
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Catholic Univ Louvain Inst Condensed Matter &

Nanosci Mol Chem Mat &

Catalysis IMCN MOST B-1348 Louvain La Neuve Belgium;

Mahatma Gandhi Univ Sch Chem Sci Kottayam 686560 Kerala India;

Catholic Univ Louvain Inst Condensed Matter &

Nanosci Mol Chem Mat &

Catalysis IMCN MOST B-1348 Louvain La Neuve Belgium;

Jagiellonian Univ Fac Chem Inorgan Mol Mat Grp PL-30387 Krakow Poland;

Jagiellonian Univ Fac Chem Inorgan Mol Mat Grp PL-30387 Krakow Poland;

Jagiellonian Univ Fac Chem Dept Theoret Chem PL-30060 Krakow Poland;

Jagiellonian Univ Fac Chem Dept Theoret Chem PL-30060 Krakow Poland;

Jagiellonian Univ Fac Chem Dept Theoret Chem PL-30060 Krakow Poland;

Catholic Univ Louvain Inst Condensed Matter &

Nanosci Mol Chem Mat &

Catalysis IMCN MOST B-1348 Louvain La Neuve Belgium;

Univ Mohamed I Fac Sci Dept Chem LCAE Oujda 60000 Morocco;

Catholic Univ Louvain Inst Condensed Matter &

Nanosci Mol Chem Mat &

Catalysis IMCN MOST B-1348 Louvain La Neuve Belgium;

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Exploring 'Triazole-Thiourea' Based Ligands for the Self-Assembly of Photoluminescent Hg(II) Coordination Compounds

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