双螺旋金属(II) 卟啉的结构、电子光谱及其反应活性

doi:10.3866/PKU.WHXB20101005

Abstract

Abstract:

The tetradentate coordination of bisdipyrrin ligands from cyclooctapyrroles with single and double metal cation metalations generates helical chirality and brings about recent research interests in supremolecular chemistry. In this study, eight divalent metal cations (M(II), M=Ca, Mg, Mn, Zn, Cu, Ni, Fe, Co) in the formation of the singly metalated complexes (1M) and binuclear metal complexes (2M) are systematically investigated to appreciate their structure, spectroscopy, and reactivity properties by using density functional theory (DFT), time-dependent DFT, and conceptual DFT approaches. Their bonding properties are analyzed by the natural bond orbital (NBO) analysis. The simulation results revealed that structure, spectroscopy, and reactivity features of the 1M and 2M complexes are markedly different from their precursor bisdipyrrin (1H) with a larger electrophilicity index, smaller chemical hardness, and distinctive dual descriptor. UV-Vis spectra show diminished peaks with red shifts due to metalation.A few linear structure-reactivity relationships stemmed from these structure and reactivity properties have been obtained with the correlation coefficient (R²) between 0.858 and 0.986. The results can provide in-depth insights for these complexes from structure and reactivity viewpoints.

Key words: Electronic spectrum, Bisdipyrrin, Metalloporphyrin, Helix molecular, Density functional theory

ZHONG Ai-Guo, HUANG Ling, LI Bai-Lin, JIANG Hua-Jiang, LIU Shu-Bin. Structure, Spectroscopy and Reactivity Properties of Helically Chiral Metal(II)-Bisdipyrrin Complexes[J].Acta Phys. -Chim. Sin., 2010, 26(10): 2763-2771.

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Structure, Spectroscopy and Reactivity Properties of Helically Chiral Metal(II)-Bisdipyrrin Complexes

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