Synthesis and properties of a novel redox system containing fullerene and p-benzoquinone

Iyoda, Masahiko; Sultana, Fatema; Sasaki, Shigeru; Yoshida, Masato

doi:10.1039/c39940001929

Cited by 37 publications

(15 citation statements)

References 14 publications

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“…On the basis of the geometry, we calculated the electronic structures of 1a (C 66 H 4 O) as an example, which can be considered as two p subsystems linked through a spiro atom C 61 : C 60 and benzoquinone(C 6 Fig. 4.…”

Section: Electronic Structurementioning

confidence: 99%

“…As was expected, the periconjugated compounds have large second-order NLO susceptibilities. To further explore the eect of periconjugation on b, we designed molecule 5 [11], with a saturated bond in the quinone moiety, and molecule 6 [6], with a dierent spacer between C 60 and quinone, and calculated their UV±vis spectra and b using the ZINDO±SOS method. The calculated b values of molecule 5 and 6 are shown in Table 7 with that of molecule 1a for comparision.…”

Section: Nlo Propertymentioning

confidence: 99%

“…Since C 60 was ®rst discovered [1], it has generated great interest for both theoretical predictions [2±4] and experimental observations [5,6], owing to its symmetrical sphere, large size and properties of the p-conjugated system. We have successfully examined the electronic spectrum and nonlinear third-order susceptibility [<c>()x;x, )x, x) 7.30´10 )34 esu, x 1.064 lm] of C 60 [4], which showed good agreement with experiment.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Calculations of the geometries, electronic structures and nonlinear second-order optical susceptibilities of spiroannelated quinone-type methanofullerenes

Feng

Pan

et al. 2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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The equilibrium geometries, electronic structures and UV±vis spectra of a series of spiroannelated quinone-type methanofullerenes have been determined by using Zerner's intermediate neglect of dierential overlap method. The results show that between fullerene and the addend there exists a special interaction,`p ericonjugation'', which results in through-space orbital interactions. The calculated UV±vis spectra are in good agreement with experiments. On the basis of the electronic spectra, the b values are calculated. The results show that spiroannelated quinone-type methanofullerenes have quite large b values. We attribute the large b values to both the charge transfer from C 60 to benzoquinone and on the C 60 three-dimensional conjugated sphere.Here P i is the molecular polarization induced along the ith axis, E j is the jth component of the applied electric ®eld, a is the linear polarizability, b is the ®rst hyperpolarizability or the second-order susceptibility and c is the second hyperpolarizability or the thirdorder susceptibility. a, b and c describe the responsivity of the molecule to an electromagnetic perturbation and are constants for Correspondence to: J.-K. Feng Regular articleCalculations of the geometries, electronic structures and nonlinear second-order optical susceptibilities of spiroannelated quinone-type methanofullerenes

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Section: Electronic Structurementioning

confidence: 99%

Section: Nlo Propertymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Calculations of the geometries, electronic structures and nonlinear second-order optical susceptibilities of spiroannelated quinone-type methanofullerenes

Feng

Pan

et al. 2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…The locations of the first oxidation and reduction events in all type A and B To date, only a few examples of C 60 -acceptor dyads (type B) have been reported. [26] [27] [28] [29] [30] [31] [32] Since C 60 itself systems investigated in this study correspond to the PM3-calculated HOMOs of the neutral species or the SOMOs of is already very electronegative, the choice of suitable electroactive groups is restricted to very strong acceptors such the singly reduced species. as quinone, DCNQI and TCNQ derivatives.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Electrochemical Properties of New C60-Acceptor and -Donor Dyads

et al. 1998

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“…Cycloaddition of a crown ether diene and Danishefsky diene (1-methoxy-3-(trimethylsiloxyl)-1,3-butadiene) to [60]fullerene(Wilson and Lu 1993Redox system containing fullerene and p-benzoquinone(Iyoda et al 1994).…”

mentioning

confidence: 99%