A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C-H?N and Charge Promoted N~(?+)-H···N Associations in Solid State

Asish K. Das; Asoke P. Chattopadhyay; Amy Fuller; Alexandra M. Z. Slawin

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A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C-H?N and Charge Promoted N~(?+)-H···N Associations in Solid State

机译：具有两性离子配位末端的三核晶体变色Cd（II）配合物：通过C-H？N和电荷促进的固态N〜（？+）-H···N缔合的金属有机物网络

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In aqueous medium at pH 6, cadmium acetate dihydrate combines with 4,6-dimethylpyrimidine-2-thiol to form a centrosymmetric Cl, S-bridged complex having zwitterionic terminals. The zwitterionic nature of this complex is evidenced by its pH and conductance values in methanol solution. It crystallizes in the space group P2_1/c (Z = 4 asymmetric units, two molecules), each molecule being uncommonly characterized by a centric Cd(II) S_2Cl_2N_2 as well as two acentric and anionic Cd(II)S_3ClN_2 coordination chromophores with counter cationic ligands. Relevant literature reports indicate a template relation between the structural designs of this complex and hydrated cadmium acetate, the metalorganic precursor. Packing of molecular motifs through weak C-H···N and strong charge-enhanced N~(δ+)-H···N interactions generate the crystal structure with numerous screw-glide related small voids. Attempt has been made to rationalize the crystallochromic nature of the complex (pale green in solution, pale orange while crystalline) by time dependent DFT and ZINDO/S studies.

机译：在pH 6的水性介质中，乙酸镉二水合物与4,6-二甲基嘧啶-2-硫醇结合形成具有两性离子末端的中心对称的Cl，S桥联络合物。该配合物的两性离子性质由其在甲醇溶液中的pH和电导值证明。它在空间群P2_1 / c（Z = 4个不对称单元，两个分子）中结晶，每个分子通常以中心Cd（II）S_2Cl_2N_2以及两个带有反阳离子的非中心和阴离子Cd（II）S_3ClN_2配位基团为特征配体。相关文献报道表明该络合物与水合乙酸镉（金属有机前体）的结构设计之间存在模板关系。通过弱的C-H···N和强的电荷增强的N〜（δ+）-H···N相互作用堆积分子基序，生成具有大量与螺旋滑移相关的小空隙的晶体结构。通过依赖于时间的DFT和ZINDO / S研究，已尝试使配合物的结晶致变色性质（溶液中呈浅绿色，结晶时为浅橙色）合理化。

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《Journal of chemical crystallography》 |2014年第4期|共8页
作者
Asish K. Das; Asoke P. Chattopadhyay; Amy Fuller; Alexandra M. Z. Slawin;
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正文语种 eng
中图分类晶体学;
关键词
Thiolpyrimidine complexes; Cadmium complexes; Zwitterionic complexes; Crystallochromic complexes;

机译：硫代嘧啶配合物;镉配合物;两性离子配合物;晶体变色配合物;

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1. A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C-H?N and Charge Promoted N~(?+)-H···N Associations in Solid State [J] . Asish K. Das, Asoke P. Chattopadhyay, Amy Fuller, Journal of chemical crystallography . 2014,第4期

机译：具有两性离子配位末端的三核晶体变色Cd（II）配合物：通过C-H？N和电荷促进的固态N〜（？+）-H···N缔合的金属有机物网络
2. Modification of the Coordination Behaviour of 4,6-Dimethylpyrimidine-2-thiol with Divalent Cadmium at pH 5.5: A Supramolecular Assembly Generated by Axially Directed Zigzag Weaving of Tripolar Zwitterionic Motifs Through Alternate Pairs of Charge-Assisted C(sp2)–H···Cl and N(sp2)–H···Cl Interactions in Solid State [J] . Journal of Chemical Crystallography . 2011,第8期

机译：pH值为5.5的4,6-二甲基嘧啶-2-硫醇与二价镉的配位行为的修饰：三极性两性离子基序通过交替成对的电荷辅助C（sp 2 < / sup>）– H··Cl和N（sp 2 ）– H···Cl固态相互作用
3. Modification of the coordination behaviour of 4,6-dimethylpyrimidine-2- thiol with divalent cadmium at pH 5.5: A supramolecular assembly generated by axially directed zigzag weaving of tripolar zwitterionic motifs through alternate pairs of charge-assisted C(sp~2)-h?cl and N(sp ~2)-h?cl interactions in solid state [J] . Das A.K., Fuller A., Slawin A.M.Z. Journal of chemical crystallography . 2011,第8期

机译：在pH 5.5中用二价镉的4,6-二甲基嘧啶-2-硫醇的配位行为的改性？Cl和n（sp〜2）-h？cl在固态中的相互作用
4. Synthesis and Properties of a Trinuclear Copper(II) Complex of a Ligand with Phthalocyanine and Schiff-base Coordination Sites [C] . Makoto Handa, Kenichi Kanagawa, Natsumi Yano 日本化学会春季年会講演予稿集 . 2018

机译：用酞菁和Schiff-Base配位配体的三核铜（II）络合物的合成与性质
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机译：一，吩噻嗪与三（二亚胺）钌（II）配合物之间的基态缔合：在高效光诱导电荷分离中的作用。二。钴配合物的配体修饰，以提高染料敏化太阳能电池中电子转移介体的效率
6. Sulfate-bridged dimeric trinuclear copper(II)–pyrazolate complex with three different terminal ligands [O] . Gellert Mezei 2016

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7. Photoredox reaction of a trinuclear Co(III), Co(III), Ru(II) complex induced by metal-to-metal charge transfer excitation and a subsequent charge shift [O] . Kunkely Horst, Vogler Arnd 1993

机译：金属间电荷转移激发和随后的电荷转移引起的三核Co（III），Co（III），Ru（II）配合物的光氧化还原反应

A Trinuclear Crystallochromic Cd(II) Complex with Zwitterionic Coordination Terminals: Network of Metalorganic Motifs Through C-H?N and Charge Promoted N~(?+)-H···N Associations in Solid State

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