Excitation Energies and Properties of Open-Shell Singlet Molecules
Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission
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Article
Open AccessAdenosine inhibits TNFα-induced MMP-3 production in MH7A rheumatoid arthritis synoviocytes via A2A receptor signaling
Adenosine causes the anti-inflammatory effect of MTX; however, the contributions of synoviocyte adenosine receptors (AdoRs) are unknown, and matrix metalloproteinase 3 (MMP-3) is released by fibroblast-like sy...
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Article
Open AccessUnclassified four-repeat tauopathy associated with familial parkinsonism and progressive respiratory failure
We describe an autopsied patient with familial parkinsonism and unclassified four repeat-tau (4R-tau) aggregation. She presented with bradykinesia, truncal dystonia, and mild amnesia at the age of 61 and then ...
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Article
Thiophene and its sulfur inhibit indenoindenodibenzothiophene diradicals from low-energy lying thermal triplets
Many qualitative structure–property correlations between diradical character and emerging molecular properties are known. For example, the increase of diradical character further decreases the singlet–triplet ...
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Chapter
Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint
This chapter theoretically explains the electronic structures of open-shell singlet systems with a wide range of open-shell (diradical) characters. The definition of diradical character and its correlation to ...
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Article
Electronic Structure of Open-Shell Singlet Molecules: Diradical Character Viewpoint
This chapter theoretically explains the electronic structures of open-shell singlet systems with a wide range of open-shell (diradical) characters. The definition of diradical character and its correlation to ...
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Article
Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals
The consequence of unpaired electrons in organic molecules has fascinated and confounded chemists for over a century. The study of open-shell molecules has been rekindled in recent years as new synthetic metho...
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Article
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
Using a two-site valence configuration interaction model, we reveal the diradical character (y) dependences of the third-harmonic generation (THG) spectra of singlet diradicaloids, which are described by the phot...
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Book
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Chapter
Introduction
The concept of “diradical character based design” for efficient functional substances is introduced using the dissociation process of a . The , which is one of the quantum-chemically well-defined chemical in...
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Summary and Future Prospects
The for efficient functional substances—highly efficient open-shell singlet nonlinear optical (NLO) systems and molecules—are summarized. The remaining problems to be solved for designing and SF materi...
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Electronic Structures of Asymmetric Diradical Systems
In this chapter, we present analytical expressions for electronic energies and wavefunctions of the ground and excited states as well as for the excitation energies and transition properties of asymmetric as...
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Chapter
Diradical Character View of Singlet Fission
Singlet fission is one of the internal conversion process in which a splits into two triplet excitons having long . This phenomenon is expected to be useful for significantly improving the efficiency in o...
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Electronic Structures of Symmetric Diradical Systems
In general, the electronic structures of a molecular system is characterized by using the “diradical character”, which is well defined in quantum chemistry and implies a chemical index of a bond nature. In thi...
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Diradical Character View of (Non)Linear Optical Properties
In this chapter, we clarify the diradical character dependences of (hyper)polarizabilities, which are molecular origins of (non)linear optical responses, in static and resonant cases based on the diradical cha...
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Chapter and Conference Paper
Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models
The intermonomer interaction effect on electromagnetically induced transparency (EIT) in dipole-coupled dimer models with different orientations and intermonomer distances is investigated. The absorption prope...
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Article
Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
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Article
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation number...
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Article
Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
The reaction mechanism for the dehydration of 1,4-butanediol in hot water has been investigated by means of the hybrid quantum mechanical/molecular mechanical approach combined with the theory of energy repres...
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Chapter
A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/M...
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Article
Theoretical Study on Open-Shell Nonlinear Optical Systems
The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density fun...
