Synthesis of neutral gold(III) pyrimidine-complexes and theoretical studies on the proton affinity of the coordinated ligands

Bortoluzzi M; Pitteri B

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Synthesis of neutral gold(III) pyrimidine-complexes and theoretical studies on the proton affinity of the coordinated ligands

机译：中性金（III）嘧啶配合物的合成及配位体质子亲和力的理论研究

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The neutral gold(III) complexes AuCl3(pm) (pm = pyrimidine, 2-methylpyrimidine, 4-methylpyrimidine, 5-methylpyrimidine, 4,6-dimethylpyrimidine, 2-aminopyrimidine) have been synthesised and characterised. The proton affinity (PA) values of the free and coordinated N-heterocycles have been theoretically estimated on the basis of OFT calculations. The coordination to the AuCl3 metal fragment causes a strong lowering of the basicity of the residual protonation sites, with PA variations around -25 kcal mol(-1). The lowering of PA caused by the bonding to the gold centre results related to the presence of space-demanding groups near the coordinating nitrogen atom and to the pi-back donation of electron density from the metal to the protonated ligand.

机译：合成并表征了中性金（III）络合物AuCl3（pm）（pm =嘧啶，2-甲基嘧啶，4-甲基嘧啶，5-甲基嘧啶，4,6-二甲基嘧啶，2-氨基嘧啶）。理论上基于OFT计算，估计了自由的和配位的N-杂环的质子亲和力（PA）值。与AuCl3金属碎片的配位会导致残余质子化位点的碱度大大降低，PA值大约在-25 kcal mol（-1）左右。由与金中心键合引起的PA降低的结果与配位氮原子附近存在空间需求基团的存在以及电子从金属向质子化配体的pi-back贡献有关。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2010年第7期|共4页
作者
Bortoluzzi M; Pitteri B;
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正文语种 eng
中图分类无机化学;
关键词
Gold(III); Pyrimidines; Proton affinity; DFT;

机译：金（III）;嘧啶;质子亲和力;DFT;

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1. Synthesis of neutral gold(III) pyrimidine-complexes and theoretical studies on the proton affinity of the coordinated ligands [J] . Bortoluzzi M, Pitteri B Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2010,第7期

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Synthesis of neutral gold(III) pyrimidine-complexes and theoretical studies on the proton affinity of the coordinated ligands

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