An ab initio Study of the Luminescence and the Pt(Ⅱ)…Pt(Ⅱ) Interaction in the Compound Pt2(CN)4(CNC4H9)4

Abstract

Abstract: The Optimizations on the ground state structures were performed under the MP₂calculations for Pt(CN)₂(CNCH₃)₂, Pt(CN)₂(CNCH₃)₂-(NCCH₃)₂and [Pt(CN)₂(CNCH₃)₂]₂. Based on these calculations, single excitation configuration interaction (CIS) calculations were carried out to optimize the molecular structures of the excited states and to reveal the excited state electronic structures.The MP₂calculations showed that the Pt(Ⅱ)…NCCH₃distance are0.405 2 nm in ground state ¹A_gof Pt(CN)₂(CNCH₃)₂-(NCCH₃)₂, indicating that CH₃CNmolecule is weakly interactive with Pt in the ground state.However, the distance became0.028 10 nm in the excited state, suggestion of a rather strong interaction between Pt(CN)₂(CNCH₃)₂and the solvent molecule in the NCCH₃solution.The complex is a linear chain structure at solid state with the Pt(Ⅱ)…Pt(Ⅱ) distance of0.033 25 nm, which illustrated a typical d⁸-d⁸attraction in Pt(Ⅱ) complexes.Therefore, the solvation and the metal-metal interaction significantly affect the luminescence of the Pt(CN)₂(CNC₄H₉)₂complex in the NCCH₃solution and in solid state respectively

Key words: Pt₂(CN)₄(CNC₄H₉)₄, ab initio, Luminescence, Emission spectra

CLC Number:

O641

TrendMD:

YANG Guang-Hui, ZHANG Hong-Xing, WANG Yue, TANG Au-Qing. An ab initio Study of the Luminescence and the Pt(Ⅱ)…Pt(Ⅱ) Interaction in the Compound Pt₂(CN)₄(CNC₄H₉)₄[J]. Chem. J. Chinese Universities, 2000, 21(12): 1908.

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An ab initio Study of the Luminescence and the Pt(Ⅱ)…Pt(Ⅱ) Interaction in the Compound Pt₂(CN)₄(CNC₄H₉)₄

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