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Chemistry - Physical Chemistry | Excitation Energies and Properties of Open-Shell Singlet Molecules - Applications to a New Class

Excitation Energies and Properties of Open-Shell Singlet Molecules

Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission

Nakano, Masayoshi

2014, XII, 121 p. 54 illus., 28 illus. in color.

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  • -This book elucidates the correlation between the excitation energies/properties and the diradical characters, which means “bond weakness” or “electron correlation”, of open-shell singlet molecular systems.
  • -This book discusses linear and nonlinear optical response properties as a function of diradical character and presents diradical-character-based design principle for highly efficient nonlinear optical molecular systems
  • -This book discusses diradical-character-based design principle for molecular systems having efficient singlet fission, which has the possibility to overcome the limit of the photoelectric conversion efficiency of conventional organic photovoltaic cells. 
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This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.

Content Level » Research

Keywords » Correlated Electronic Structures - Diradical Character - Nonlinear Optics - Open-Shell Singlet - Polycyclic Aromatic Hydrocarbons (PAHs) - Singlet Fission

Related subjects » Atomic, Molecular, Optical & Plasma Physics - Optical & Electronic Materials - Physical Chemistry

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