Yasutaka Kitagawa's research while affiliated with Osaka University and other places
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Publications (244)
Singlet fission (SF) occurs as a result of complex excited state relaxation dynamics in molecular aggregates, where a singlet exciton (FE) state is converted into a double-triplet exciton (TT) state through the interactions with several other degrees of freedom, such as nuclear motions. In this study, we combined quantum dynamics simulation based o...
A monovalent (Non-Gomberg type) germanium radical 1 stabilized by phenalenyl-based bidentate ligand was synthe-sized. Because of the high thermal stability originating from spin delocalization over the phenalenyl moiety, it was possi-ble to isolate compound 1 in crystalline form by sublimation at ca. 300 °C. ESR spectra, crystallographic analysis,...
Diradical molecules express various functions with potential applications in molecular devices. In such applications, these molecules are often immobilised by surfaces. Diradical character is a feature amount of the diradical state, and it can be defined by first principle molecular orbital calculation. However, it is inpossible to directly estimat...
Lead phthalocyanine (PbPc) is well known to be used as a good near-infrared (NIR) light absorber for organic solar cells (OSCs) and photodetectors. The monoclinic and triclinic phases have been understood to absorb the visible and NIR regions, respectively, so far. In the present study, we demonstrated from the absorption spectra and theoretical an...
Recently, mixed-metal metal-organic frameworks (MOFs) have been attracting much attention in various fields. In this study, we have systematically investigated the magnetic properties of CoxNi1-x-MOF-74 [Co2xNi2(1-x)(dhtp), where H4dhtp = 2,5-dihydroxyterephthalic acid] with two different kinds of metals (Co and Ni) across the composition range 0 ≤...
Host–guest electron transfer (HGET) plays a fundamental role in host–guest chemistry to modulate the functionality of molecular frameworks. In their Research Article (e202115976), Hitoshi Miyasaka and co‐workers introduce this concept for a redox‐active magnetic metal–organic framework, achieving a guest‐induced magnetic phase transition between a...
Hexaazatriphenylene (HAT) derivatives have attracted wide attention because of their electron‐deficient nature and unique self‐assembly properties. In this work, a facile synthesis method for obtaining HAT derivatives with alternating electron‐withdrawing nitrile and electron‐donating alkoxy groups ( HATCNOC n ) is proposed. Crystal structure analy...
Wirt‐Gast‐Elektronentransfer (HGET) spielt eine fundamentale Rolle in der Wirt‐Gast‐Chemie, um die Funktionalität von molekularen Gerüsten zu modulieren. In ihrem Forschungsartikel (DOI: 10.1002/ange.202115976) führen Hitoshi Miyasaka und Mitarbeiter dieses Konzept für ein redoxaktives magnetisches metallorganisches Gerüst ein und erreichen damit e...
Diradical character is important for investigating and predicting the functions of singlet biradical molecules. Singlet biradical molecules possess many unique properties, and their immobilisation by surfaces has been extensively studied for applications in devices, such as quantum computers, single-molecule magnets, single-atom catalysts, organic...
Host–guest electron transfer (HGET) in molecular framework systems is a critical trigger for drastic functional changes in both host framework and guest. A reversible magnetic phase transition was achieved via HGET in a layered framework, [{Ru 2 (2,6‐F 2 PhCO 2 ) 4 } 2 (BTDA‐TCNQ)] ( 1 ), where 2,6‐F 2 PhCO 2 − and BTDA‐TCNQ represent 2,6‐difluorob...
Host–guest electron transfer (HGET) in molecular framework systems is a critical trigger for drastic functional changes in both host framework and guest. A reversible magnetic phase transition was achieved via HGET in a layered framework, [{Ru 2 (2,6‐F 2 PhCO 2 ) 4 } 2 (BTDA‐TCNQ)] ( 1 ), where 2,6‐F 2 PhCO 2 − and BTDA‐TCNQ represent 2,6‐difluorob...
Anion-exchange behavior of Zr, Hf, and Th in nitric acid was investigated to determine suitable experimental conditions for the experiment of element 104, rutherfordium (Rf) and to obtain comparative data for discussion of nitrate complexes of Rf. Anion-exchange reactions in a Adogen 464/HNO3 system was found to reach equilibrium within 60 s, sugge...
Chemical indices, especially diradical character, are utilised to examine the functions and reactivity of stable radical species. In the present study, we formulated an approximation to estimate chemical indices using...
![Scheme 1. (A) The [N-H . . . S] hydrogen bond between the peptide N-H...](publication/355313777/figure/fig1/AS:1089019786084355@1636653958903/Scheme-1-A-The-N-H-S-hydrogen-bond-between-the-peptide-N-H-and-sulfur-atom-of_Q320.jpg)
The effect of hydrogen bonds around the active site of Anabaena [2Fe-2S] ferredoxin (Fd) on a vertical ionization potential of the reduced state (IP(red)) is examined based on the density functional theory (DFT) calculations. The results indicate that a single hydrogen bond increases the relative stability of the reduced state, and shifts IP(red) t...
New magnetic metal complexes with organic radical ligands, [M(hfac)2(PyBTM)2] (M = NiII, CoII; hfac = hexafluoroacetylacetonato, PyBTM = (3,5-dichloro-4-pyridyl)bis(2,4,6-trichlorophenyl)methyl radical), were prepared and their crystal structures, magnetic properties, and electronic structures were investigated. Metal ions in [M(hfac)2(PyBTM)2] con...
Inspired by molecular ferroelectrics induced by molecular rotors, multifunctional compound exhibiting both ferroelectricity and spin crossover behavior was constructed. The flip–flop motion of polarization unit results in the expression of ferroelectricity and spin crossover behavior.
Abstract
Ferroelectric spin crossover (SCO) behavior is demonst...
Ferroelectric spin crossover (SCO) behavior is demonstrated to occur in the cobalt(II) complex, [Co(FPh‐terpy) 2 ](BPh 4 ) 2 ( 1 ; FPh‐terpy = 4'‐((3‐fluorophenyl)ethynyl)‐2,2':6',2''‐terpyridine) and is dependent on the degree of 180° flip‐flop motion of the ligand’s polar fluorophenyl ring. Single crystal X‐ray structures at several temperatures...
With adequate building blocks, metal–organic frameworks (MOFs) can combine magnetic ordering and porosity. This makes MOFs a promising platform for the development of stimuli-responsive materials that show drastically different magnetic properties depending on the presence or absence of guest molecules within their pores. Here we report a CO2-respo...
Estimation and the importance of spin contamination errors (SCEs) in theoretical calculations related to open-shell molecular systems are well known. However, there is no estimation scheme available for density functional theory (DFT)/plane-wave, a standard first-principles method for solid materials. Therefore, in this study, we established the es...
The exploration of dynamic molecular crystals is a fascinating theme for materials scientists owing to their fundamental science and potential application to molecular devices. Herein, we report a one‐dimensional (1D) rhodium–dioxolene complex that exhibits drastic changes in properties with the phase transition. The X‐ray photoelectron spectroscop...
Immobilization and reuse of CO2 are urgent tasks for sustaining the global environment. Here it is demonstrated that CO2 can be immobilized by reaction with H2O at room temperature (RT) in the specific sub‐nm space of 1D uneven‐structured C60 polymer (1D polymer) film, even though the reaction does not occur at RT in the gas phase (activation energ...
Herein we present a comprehensive study of highly oxidized multiple‐decker complexes composed of Tb(III) and Cd(II) ions and two to five phthalocyaninato ligands, which are stabilized by electron‐donating n ‐butoxy groups. From X‐ray structural analyses, all the complexes become axially compressed upon ligand oxidation, resulting in bowl‐shaped dis...
A possibility of the intramolecular ferromagnetic (FM) interaction in pyrazole-bridged dinuclear Mn(II), Fe(II), Co(II), and Ni(II) complexes is examined by density functional theory (DFT) calculations. When azide is used for additional bridging ligand, the complexes indicate the strong antiferromagnetic (AFM) interaction, while the AFM interaction...
A new design strategy for high-performance organic cathode active materials for lithium-ion batteries is presented, which involves the assembly of redox-active organic molecules with a crystalline porous structure using mixed-stacked charge-transfer (CT) complexes. Hexahydroxytriphenylene was used as a donor molecule and 1,4,5,8,9,12-hexaazatriphen...
p>Herein we present a comprehensive study of the highly oxidized species of multiple-decker complexes composed of Tb(III) and Cd(II) ions and two to five phthalocyaninato ligands, which are stabilized by electron-donating n -butoxy chains. Paramagnetic <sup>1</sup>H NMR measurements for the series of triple, quadruple and quintuple-decker complexes...
The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green’s functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed...
A series of Dy(III) mononuclear complexes [DyA2L]+ (L denotes Schiff base N5 ligand that occupies equatorial positions and A− denotes bidentate anionic O-donor ligands such as NO3− (1), AcO− (2), and acac− (3)) were synthesized to investigate the correlation between the slow magnetic relaxation phenomena and the coordination structures around Dy(II...
The electron‐donor (D) and ‐acceptor (A) assembled D2A‐layer framework [{Ru2(m‐FPhCO2)4}2TCNQ(OMe)2]·nDCE (1‐nDCE; m‐FPhCO2− = m‐fluorobenzoate; TCNQ(OMe)2 = 2,5‐dimethoxyl‐7,7,8,8‐tetracyanoquinodimethane; DCE =1,2‐dichloroethane) undergoes drastic charge‐ordered state variations via three distinct states of two‐electron transferred state (2e‐I),...
The electron‐donor (D) and ‐acceptor (A) assembled D2A‐layer framework [{Ru2(m‐FPhCO2)4}2TCNQ(OMe)2]·nDCE (1‐nDCE; m‐FPhCO2− = m‐fluorobenzoate; TCNQ(OMe)2 = 2,5‐dimethoxyl‐7,7,8,8‐tetracyanoquinodimethane; DCE =1,2‐dichloroethane) undergoes drastic charge‐ordered state variations via three distinct states of two‐electron transferred state (2e‐I),...
A porphyrin coupled quadruply with N-carbazolyl groups at the meso positions has been synthesized. Because of the electron-withdrawing nature of the carbazole units from the porphyrin centre, the tetra(N-carbazolyl)porphyrin and...
Some organic radicals violate the Aufbau principle and have unique electronic structures in which the energy level of the singly occupied molecular orbital (SOMO) is formally lower than that of the highest occupied molecular orbital (HOMO). We synthesized a novel organic radical with a SOMO-HOMO converted electronic structure, TPA-R • , a novel don...
We have developed a Monte Carlo wavefunction (MCWF) approach to the singlet fission (SF) dynamics of linear aggregate models composed of monomers with weak diradical character. As an example, the SF dynamics for a pentacene dimer model is investigated by considering the intermolecular electronic coupling and the vibronic coupling. By comparing with...
Iron–Sulfur clusters are often found in active sites of electron–transfer proteins. Their redox potentials are well controlled; however, its mechanism has not been understood well. In this study, therefore, we elucidate the effects of the protein-field, especially hydrogen bonds around the active site on the redox potential by using density functio...
A series of substituted benzoate-bridged dichromium(II, II) complexes [Cr2(RCO2)4(THF)2] ([Cr2]), where RCO2– is substituted benzoate, was synthesized and its structural and magnetic properties were investigated. The orbital energies, as well as magnetic coupling energies, were also investigated using computational approaches. The HOMO/LUMO energy...
Development of supramolecular methodology to further activate a highly reactive intermediate can provide us a fascinating strategy to create novel potent catalysts for activation of inert chemicals. Herein, we report a unique supramolecular approach to enhance the oxidizing ability of an oxo species of a μ‐nitrido‐bridged iron porphyrinoid dimer, w...
The cover picture shows open‐shell and aromatic characters of a theoretically designed carbon nanobelt (CNB) composed of five‐ and six‐membered rings. Quantum chemical calculations and magnetically‐induced current density analysis have revealed that in the presence of repeating indeno[1,2‐b]fluorene (IF) substructures, the IF‐CNB bearing (4n+2)π el...
The singlet fission (SF) dynamics of pentacene linear aggregate models are investigated using the quantum master equation method by focusing on the Frenkel excitonic (FE) coupling effects on the SF rate and double triplet (TT) yield as well as on their aggregate size dependences. It is found that for the dimer model, unrealistically large FE coupli...
We report the magnetic properties and spin relaxation processes of a tetranuclear dysprosium(III) fused phthalocyaninato quintuple‐decker single‐molecule magnet (1) with non‐equivalent octacoordination geometries. The structure of 1 is regarded as a dimer of Dy3+‐Pc triple‐decker SMMs with different magnetic relaxation characteristics corresponding...
Geometric features, electronic structures and third‐order nonlinear optical (NLO) properties of belt‐shaped hydrocarbons, namely, carbon nanobelts, are investigated by using the density functional theory (DFT) methods. A carbon nanobelt composed of five‐ and six‐membered rings (IF‐CNB, 42π), which involves repeating indenofluorene (IF) units, is ex...
Einzelmolekülmagnete. K. Katoh, M. Yamashita et al. nutzen in ihrer Zuschrift auf S. 9406 Tb3+‐Ionen, um die Spindynamik über die Ausrichtung von Einzelmolekülmagneten (SMMs) im Kristall zu verbessern.
Single‐Molecule Magnets. Using Tb3+ ions, K. Katoh, M. Yamashita et al. show in their Communication on page 6262 ff., a molecular design method for improving spin dynamics by the arrangement of the single‐molecule magnets (SMMs) in a crystal.
A simple, one-pot synthesis of 1,4,5,8,9,12-hexaazatri-phenylene (HAT) derivatives with different symmetries and multiple, distinct functional groups was developed. HAT derivatives containing amine and amidine groups with C3 symmetry and HAT derivatives containing amine, amidine, and nitrile functionalities with C2 symmetry were obtained by reactin...
Contrary to the enormous number of previous studies on carbon nanotubes (CNTs), herein, we realized the origin of the intrinsic open-shell diradical character and second hyperpolarizability γ using a broken symmetry approach. This study was inspired by our recent findings (S. Muhammad, et al., Nanoscale, 2016, 8, 17998 and Nakano, et al., J. Phys....
A broken-symmetry (BS) method is now widely used for systems that involve (quasi) degenerate frontier orbitals because of their lower cost of computations. The BS method splits up-spin and down-spin electrons into two differentspatial orbitals. Within the BS method, therefore, a singlet spin state of the degenerate system is expressed as a spinpola...
Carboxylate-bridged dichromium(II,II) complexes are well-known for the presence of a metal−metal quadruple bond; however, this old assumption is not appropriate for those with axial ligands. σ/π effects of the axial ligand are found strongly correlated to structural parameters, while unprecedentedly, unstabilized σ/π orbitals rather than the δ one...
Thefac-Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Theref...
Magnetic dipole interactions are dominate in quasi one‐dimensional (1D) molecular magnetic materials, in which TbNcPc units (Tb3+ = terbium(III) ion, Nc = naphthalocyaninato, Pc = phthalocyaninato) adopt a structure similar to TbPc₂ single‐molecule magnets (SMMs). The magnetic properties of the [TbNcPc]0/+ (neutral 1 and cationic 2) with 1D structu...
Magnetic dipole interactions are dominate in quasi one‐dimensional (1D) molecular magnetic materials, in which TbNcPc units (Tb3+ = terbium(III) ion, Nc = naphthalocyaninato, Pc = phthalocyaninato) adopt a structure similar to TbPc₂ single‐molecule magnets (SMMs). The magnetic properties of the [TbNcPc]0/+ (neutral 1 and cationic 2) with 1D structu...
Herein we report the synthesis and characterization of a dinuclear TbIII single-molecule magnet (SMM) with two [TbPc2]⁰ units connected via a fused-phthalocyaninato ligand. The stable and robust complex [(obPc)Tb(Fused-Pc)Tb(obPc)] (1) was characterized by using synchrotron radiation measurements and other spectroscopic techniques (ESI-MS, FT-IR, U...
Structures and magnetic characteristics of two three-coordinate erbium(III) compounds with C3v geometry, tris(2,6-di-tert-butyl-p-cresolate)erbium, Er(dbpc)3 (1) and tris(bis(trimethylsilyl)methyl)erbium, Er(btmsm)3 (2), were determined. Both underwent temperature-dependent slow magnetic relaxation processes in the absence of an external magnetic f...
One-dimensional (1D) coordination polymers (CPs) experiences severe limitations in exfoliation into individual strands, which hamper their utility as functional 1D nanomaterials. Here we demonstrate the synthesis of chiral 1D-CPs that feature the bis(dipyrrinato)zinc(II) complex motif. They can be exfoliated into single strands upon ultrasonication...
The titled complex exhibits multi-functional luminochromism in the solid state, despite its simple chemical structure. The complex shows solid-state vapochromism and mechanochromism. The polymer analogue of the complex undergoes solvatochromism...
Hydrogenation of amides to amines is an important reaction, but the need for high temperatures and H₂ pressures is a problem. No catalysts that are effective under mild conditions, i.e., lower than 30 bar H₂/70 °C, have yet been reported. Here, the mild hydrogenation of amides was achieved for the first time, using a Pt-V bimetallic catalyst. Amide...
Hydrogenation of amides to amines is an important reaction, but the need for high temperatures and H2 pressures is a problem. Catalysts that are effective under mild reaction conditions, that is, lower than 30 bar H2 and 70 °C, have not yet been reported. Here, the mild hydrogenation of amides was achieved for the first time by using a Pt-V bimetal...
A series of MnIII saltmen dimers, [Mn2(5-Rsaltmen)2(X)2](A)2n (saltmen2– = N,N’-(1,1,2,2-tetramethylethylene)bis(salicylideneiminate); R = H, Cl, Br, MeO, Me; X = H2O, ReO4⁻, NO3⁻, N3⁻, NCS⁻, A⁻ = ClO4⁻, PF6⁻, CF3SO3⁻ for X = H2O) was synthesized, and structurally and magnetically investigated to understand the correlation between their intradimer...
Using the spin-unrestricted density functional theory method, we investigate the interplay between the diradical character y and second hyperpolarizabilities γ (the third-order nonlinear optical (NLO) properties at the molecular scale) of corannulene derivatives with two phenoxyl radicals. This molecule in the singlet state exhibits intermediate y...
A liquid/liquid interfacial synthesis is employed for the first time to synthesize a covalent two-dimensional polymer nanosheet. Copper-catalyzed azide-alkyne cycloaddition (CuAAC) between three-way terminal alkyne and azide at a water/dichloromethane interface generates a 1,2,3-triazole-linked nanosheet. The resultant nanosheet with a flat and smo...
A difference in a magnetic behavior of two different types of pyrazole-bridged dinuclear Cu(II) complexes are explained by a concept of the orbital complementarity and the density functional theory (DFT) calculations. The DFT calculations reproduce the experimental J values, and the estimated orbital overlap between Cu(II) ions are quite small, ind...
Quasi-one-dimensional open-shell ladder oligomers composed of fully conjugated five- and six-membered rings are investigated to describe their open-shell singlet character and their third-order nonlinear optical (NLO) responses using density functional theory calculations. The nature of the repeating structures is shown to modify the multi-radical...
Quasi-one-dimensional open-shell ladder oligomers composed of fully conjugated five- and six-membered rings are investigated to describe their open-shell singlet character and their third-order nonlinear optical (NLO) responses using density functional theory calculations. The nature of the repeating structures is shown to modify the multi-radical...
A -oxo dinuclear iron complex of a supramolecular porphyrin-phthalocyanine conjugate was synthesized and its catalytic electrochemical oxygen reduction properties were investigated. In the conjugate, porphyrin and phthalocyanine units were connected to form a cofacial dimeric structure through a flexible four-fold rotaxane linkage, which is advant...
A supramolecular conjugate composed of iron porphyrin and iron phthalocyanine, catalyzed the electrochemical reduction of molecular oxygen into water. The fourfold rotaxane linkage between the cofacial hetero-complexes played an important role in the efficiency of the process. More information can be found in the Full Paper by K. Tanaka et al. (DOI...
We report a thorough comparison between the spin-unrestricted semi-empirical molecular orbital (SE-UMO) and density functional theory (UDFT) calculations for a variety of π-conjugated diradical molecules which exhibit through-bond magnetic exchange interactions. The spin-unrestricted neglect of diatomic differential overlap (NDDO)-based methods (UP...
The dissociation behavior of the asymmetric hetero-phenalenyl
dimers is theoretically investigated from the viewpoint of the
open-shell singlet third-order nonlinear optical (NLO) systems.
It is found that the second hyperpolarizability γ of all the
investigated phenalenyl dimers exhibit bell-shape behavior
with maximum at the intermediate dissocia...
The diradical and ionic natures of open-shell singlet systems have been investigated using new definitions of the diradical and ionic characters as well as of their densities within the valence configuration interaction (VCI) model with two electrons in two active orbitals. The two-site symmetric and asymmetric diradical models are examined by usin...
Molecular and electronic structures of S0, S1 and T1 states of homoleptic bis(dipyrrinato)zinc(II) complexes are examined by density functional theory (DFT) and time-dependent (TD) DFT calculations using the simplest model complex in order to elucidate a decrease of their fluorescence quantum yield in polar solvents. The results indicate that the S...
A series of covalently linked dyads 3a–3e incorporating imidazo[1,5-a]pyridine derivatives with boron dipyrromethene (BODIPY) fragment have been synthesized by a concise procedure. The absorptions with high molar extinction coefficient for 3a–3e have been obtained in CH2Cl2 solution. With substituent groups of different electronic nature at the 3-p...
Computational investigation based on the density functional theory (DFT) and Green’s function methods reveals that electron conductivity of one-dimensional (1-D) tri-nickel(II) complex significantly change depending on their magnetic coupling states and structures. A ferromagnetic (FM) state shows a high conductivity (∼89 times) in comparison with...
The authors create a zinc(ii) complex featuring a simple chemical structure but multi-functional luminochromism. Reversible dissociation/association between the zinc center and the terpyridine ligand plays a key role in the multi-functional luminochromism.
Using the spin-unrestrected density functional theory method, we investigate the effect of external static eletric field application on the first and second hyperpolarizabilities (β and γ) – nonlinear optical (NLO) properties at the molecular scale – of 1,2,3,5-dithiadiazolyl π-radical dimer. It is found that these properties drastically vary depen...
Atypically anisotropic and large changes in magnetic susceptibility, along with a change in crystalline shape, were observed in a CoII complex at near room temperature. This was achieved by combining oxalate molecules, acting as rotor, and a CoII ion with unquenched orbital angular momentum. A thermally controlled 90° rotation of the oxalate counte...
Atypically anisotropic and large changes in magnetic susceptibility, along with a change in crystalline shape, were observed in a CoII complex at near room temperature. This was achieved by combining oxalate molecules, acting as rotor, and a CoII ion with unquenched orbital angular momentum. A thermally controlled 90° rotation of the oxalate counte...
To explore the prospect of molecules involving silicon-silicon multiple bonds as nonlinear optical molecular systems, the relationship between the structure and the second hyperpolarizabilities γ of the oligomeric systems composed of carbon and silicon π-structures is investigated using the density functional theory method. It is found that these c...
Heteroatomic derivatives of Chichibabin's hydrocarbon are theoretically explored to highlight the relationship between the electronic structure and nonlinear optical (NLO) property. The result shows that the systems are divided into two classes: the one that has intermediate electronic structure between two mainly contributing resonance structures,...
We have performed a reparameterization of PM6 (called rPM6) to compute open-shell species, specifically organic diradical molecules, within a framework of the spin unrestricted semi-empirical molecular orbital (SE-UMO) method. The parameters for the basic elements (hydrogen, carbon, nitrogen, and oxygen) have been optimized simultaneously using the...
Carbon atoms have the potential to produce a variety of fascinating all-carbon structures with amazing electronic and mechanical properties. Over the last few decades, several efforts have been made using experimental and computational techniques to functionalize graphene, carbon nanotubes and fullerenes for potential use in modern hi-tech electron...
The singlet fission (SF) dynamics of realistic/artificial pentacene dimer models are investigated using the quantum master equation method in order to obtain new insight into the SF dynamics and its rational design guidelines. We comprehensively clarify the effects of the energy offsets of diabatic Frenkel exciton (FE) and charge transfer (CT) exci...
Spin-unrestricted coupled-cluster method was employed to investigate the origin of the second hyperpolarizabilities (γ) in model systems involving metal-carbon bonds with various bond lengths as a function of their diradical character (y) and charge transfer (CT). These systems exhibit unique features: (i) σ electrons give the dominant contribution...