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中文摘要：
本文利用密度泛函（DFT）和含时密度泛函（TDDFT）方法研究了一系列配合物Pt（ppy）（C≡C）nPh（ppy=6-phenyl-2,2′-bipyridinen=1～6）的基态和激发态的电子结构和发射光谱。计算揭示,当（C≡C）n链长n=1～3时,配合物1～3的磷光发射被指认为是^3[π^＊（ppy）→Pt（5d）,π（（C≡C）nPh）]（3LMCT/3LLCT）的混合电荷跃迁。而当n=4～6时,配合物4～6的磷光发射主要是来自于（C≡C）nPh配体内部^3ππ^＊跃迁（3ILCT）和少部分的3LLCT微扰跃迁。通过分析前线轨道成份,可以预测当炔基链长n趋于∞时,电荷跃迁将完全发生在炔基链的π轨道之间。
英文摘要：
The properties of electronic structures in the ground and excited states and emission spectra of Pt（ppy）（C≡C）n Ph （ppy=6-phenyl-2,2′-bipyridine, n=1～6） were explored by using the DFT and TDDFT method, respectively. The calculations revealed that the lowest energy emissions of 1～3 were assigned as arising from the combinational transitions of ^3[π^＊（ppy） → Pt（5d）, π（（C≡C）nPh）] charge transfer （^3LMCT/^3LLCT）, whereas those of 4～6 mainly originated from ^3π → π^＊ （3ILCT） transition localized upon the （C≡C）n Ph moiety and perturbed by some ^3LLCT. It was predicted that, with increasing the chain length, the electrons transition would completely come from the ππ^＊ transition in Cn^2- chain.
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