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Excitation Energies and Properties of Open-Shell Singlet Molecules

Part of the book series: SpringerBriefs in Molecular Science ((BRIEFSMAGNET))

Abstract

The concept of “diradical character based design” for efficient functional substances is introduced using the dissociation process of a homodinuclear system . The diradical character , which is one of the quantum-chemically well-defined chemical indices and indicates the singlet open-shell nature, is employed for classification of arbitrary electronic structures into three categories, i.e., weak, intermediate and strong electron correlation regions. In this book, we present a simple relationship between diradical character and the ground/excited electronic structures, and illuminate that the systems in the intermediate diradical character region have the advantage of exhibiting highly efficient optoelectronic functionality. As examples, we show the diradical character based molecular design principles for highly efficient nonlinear optical (NLO) and singlet fission (SF) properties.

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Authors and Affiliations

  1. Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560-8531, Japan

    Masayoshi Nakano

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  1. Masayoshi Nakano
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Correspondence to Masayoshi Nakano .

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Nakano, M. (2014). Introduction. In: Excitation Energies and Properties of Open-Shell Singlet Molecules. SpringerBriefs in Molecular Science(). Springer, Cham. https://doi.org/10.1007/978-3-319-08120-5_1

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