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Synthesis Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study

机译：金（I）配合物的某些砷烷衍生物的合成光谱表征和晶体结构：比较密度泛函理论研究

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A series of complexes of the type LAuCl where L = tris(p-tolylarsane), tris(m-tolylarsane), bis(diphenylarsano)ethane, and tris(naphthyl)arsane have been synthesized. All of the new complexes, >1-4, have been fully characterized by means of ¹H NMR and ¹³C NMR spectroscopy and single crystal X-ray crystallography. The structures of complexes >1-4 have been determined from X-ray diffraction data. The linear molecules have an average bond distance between gold-arsenic and gold-chlorine of 2.3390Å and 2.2846Å, respectively. Aurophilic interaction was prominent in complex >1 and >3, whereas complex >2 and >4 do not show any such interaction. The intermolecular gold interaction bond length was affected by the electronegativity of the molecule. The computed values calculated at DFT level using B3LYP function are in good agreement with the experimental results.

机译：已经合成了一系列LAuCl类型的配合物，其中L ＝三（对甲苯基戊烷），三（间甲苯基戊烷），双（二苯基亚氨基）乙烷和三（萘基）砷烷。所有新的配合物> 1-4 均已通过^{1 H NMR和^{13 C NMR光谱以及单晶X进行了充分表征。射线晶体学。从X射线衍射数据确定了配合物> 1-4 的结构。线性分子在金-砷和金-氯之间的平均键距分别为2.3390Å和2.2846Å。在复杂的> 1 和> 3 中，亲尿相互作用是突出的，而复杂的> 2 和> 4 没有显示出这种相互作用。分子间金相互作用键的长度受分子的电负性影响。使用B3LYP函数在DFT级别计算的计算值与实验结果非常吻合。}}

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期刊名称 other
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Omar bin Shawkataly; Chin-Ping Goh; Abu Tariq; Imthyaz Ahmad Khan; Hoong-Kun Fun; Mohd Mustaqim Rosli;
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年(卷),期 -1(10),3
年度 -1
页码 e0119620
总页数 15
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Synthesis Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study

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