Triisocyano-based trinuclear gold (I), {Ph[O(CH₂)₄OPhNCAuPhX₅]₃ [X = F, complex (1), X = Br complex (2)]}, complexes are optimized at M062X/LANL2DZ/6-31G(d) level in the gas phase and molecular structures are obtained. IR, UV-Vis and NMR spectra are calculated at the same level and molecular structure of the complexes are verified. In the complexes, the environment geometry of gold (I) was almost linear and the entire structures of the complexes were found to be propeller-shaped. Some molecular structure descriptors of the complexes were calculated. It is found that µ, α, I, A, ΔE and χ values of complex (2) are higher than complex (1) and η, σ, ω and ε of the complexes are very close to each other. Light emitting properties of the complexes are investigated by computationally on the basis of Marcus theory. Transfer integrals and reorganization energies for electron and hole indicated that the complexes can be considered as a promising hole and electron transfer material for light emitting devices.

中文翻译：

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三异氰基三核Au（I）配合物的结构，光谱（IR，UV-Vis，1 H-和13 C-NMR）和发光特性的研究

基于三异氰基的三核金（I），{Ph [O（CH ₂）₄ OPhNCAuPhX ₅ ] ₃ [X = F，络合物（1），X = Br络合物（2）]}，在M062X / LANL2DZ /获得了气相中的6-31G（d）能级和分子结构。以相同水平计算IR，UV-Vis和NMR光谱，并验证了配合物的分子结构。在配合物中，金（I）的环境几何形状几乎是线性的，并且发现配合物的整个结构都是螺旋桨状的。计算了一些配合物的分子结构描述子。发现μ，α，I，A，ΔE和χ复数（2）的值高于复数（1），并且复数的η，σ，ω和ε彼此非常接近。基于Marcus理论，通过计算研究了配合物的发光性质。电子和空穴的转移积分和重组能表明，该配合物可以被认为是发光器件的有前景的空穴和电子转移材料。