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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S) NP(S)-(OiPr)(2)}(2)] (M = Zn-II, Cd-II) complexes: a driving force for intermolecular aggregation
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Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S) NP(S)-(OiPr)(2)}(2)] (M = Zn-II, Cd-II) complexes: a driving force for intermolecular aggregation

机译：金属离子影响[M {2-MeO（O）CC6H4NHC（S）NP（S）-（OiPr）（2）}（2）]结构中配体的变形（M = Zn-II，Cd-II ）复合物：分子间聚集的驱动力

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摘要

Reaction of the in situ deprotonated N-thiophosphorylated thiourea 2-MeO(O)CC6H4NHC(S) NHP(S)-( OiPr)(2)(HL) with MCl2 (M = Zn-II, Cd-II) in aqueous ethanol leads to complexes of the formula [ML2]. Both compounds crystallise in the triclinic space group P (1) over bar with Z = 2 and the metal cations are found in a tetrahedral S2S'(2) coordination environment formed by the C-S and P-S sulfur atoms. The crystal structures reveal intramolecular N-H center dot center dot center dot O=C hydrogen bonds formed within the 2-MeO(O)CC6H4NH fragments. Both structures are further stabilised by intermolecular pi center dot center dot center dot pi stacking interactions, which are more efficient in [CdL2]. Here, a pronounced dimeric intermolecular aggregate is observed which goes along with a pronounced distortion of the chelate [(S)CNP(S)](-) backbone of the ligand upon coordination to CdII as well as a significantly distorted coordination tetrahedron CdS2S'(2). The aggregation is also reflected in the positive electrospray ionisation (ESI) mass spectrum of the Cd-II complex, which exhibits peaks for the dimeric cations [Cd2L3](+), [Cd2L4 + H](+) and [Cd2L4 + Na](+), while for the Zn-II analogue only monomeric species were observed. Quantum chemical ETS-NOCV (ADF) calculations confirm the higher stability of dimers in [CdL2] compared with [ZnL2]. The pi center dot center dot center dot pi stacking interactions are prodominantly due to dispersion contributions, though the electrostatic and orbital interaction components are also important. QTAIM (ADF) type calculations additionally quantify the covalent and non-covalent interactions in the momomers.
机译：原位去质子化的N-硫代磷酸化硫脲2-MeO（O）CC6H4NHC（S）NHP（S）-（OiPr）（2）（HL）与MCl2（M = Zn-II，Cd-II）在乙醇水溶液中的反应导致分子式为[ML2]的络合物。两种化合物均在Z = 2的棒上的三斜晶空间群P（1）中结晶，并且金属阳离子存在于由C-S和P-S硫原子形成的四面体S2S'（2）配位环境中。晶体结构揭示了在2-MeO（O）CC6H4NH片段内形成的分子内N-H中心点中心点中心点O = C氢键。分子间π中心点中心点中心点中心点pi堆叠相互作用进一步稳定了这两种结构，这在[CdL2]中更有效。在这里，观察到明显的二聚体分子间聚集体，伴随配体与CdII配位时螯合物[（S）CNP（S）]（-）骨架的显着变形以及配位四面体CdS2S'显着变形。 2）。 Cd-II络合物的正电喷雾电离（ESI）质谱也反映了该聚集，该质谱显示了二聚阳离子[Cd2L3]（+），[Cd2L4 + H]（+）和[Cd2L4 + Na]的峰（+），而对于Zn-II类似物，仅观察到单体种类。量子化学ETS-NOCV（ADF）计算证实，与[ZnL2]相比，[CdL2]中二聚体具有更高的稳定性。 π中心点π中心点π中心点pi的堆叠相互作用主要是由于色散的影响，尽管静电和轨道相互作用的成分也很重要。 QTAIM（ADF）类型的计算还可以量化单体中的共价和非共价相互作用。

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