Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes

Matsuzawa, Nobuyuki; Seto, Jun’etsu; Dixon, David A.

doi:10.1021/jp952465v

Cited by 88 publications

(71 citation statements)

References 51 publications

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“…Matsuzawa et al [46] using DFT and Waite et al [35] employing the CHF-PT-EB-CNDO method found for the second hyperpolarizability 5.67 10 À36 esu and 4.10 10 À36 esu, respectively. Ghosal et al [34] employing DFWM found a value of (16.12 AE 1.8) 10…”

Section: Semiempirical Calculations Of the Second Hyperpolarizabilitymentioning

confidence: 98%

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

et al. 2007

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A series of novel [60]fullerene-ferrocene and [60]fullerene-porphyrin dyads, in which a fullerene and an electron donating moiety are attached through a flexible triethylene glycol linker are synthesized and their nonlinear optical (NLO) response studied. Specifically, the third-order susceptibility chi(3) of all fullerene derivatives are measured in toluene solutions by the optical Kerr effect (OKE) technique using 532 nm, 35 ps laser pulses and their second hyperpolarizability gamma are determined. All fullerene dyads studied exhibit enhancement of their NLO response compared to pristine fullerenes which has been attributed to the formation of a charge separated state. All experimentally measured hyperpolarizability gamma values are also calculated by the semiempirical methods AM1 and PM3. A good correlation is found between the theoretical and experimental values, suggesting that simple semiempirical methods can be employed for the designing and optimization of the fullerene-containing dyads displaying improved nonlinear responses.

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Section: Semiempirical Calculations Of the Second Hyperpolarizabilitymentioning

confidence: 98%

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

et al. 2007

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“…Cobaltocene has been subject of wide research [3,4,22,34,52,58,74,80], but only recently a detailed analysis [86] of the JT distortion has been carried out. Calculations were done for both the eclipsed and the staggered conformations, giving similar results.…”

Section: Cobaltocenementioning

confidence: 99%

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

Zlatar

Schläpfer

Daul

2009

Springer Series in Chemical Physics

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A new method for the analysis of the adiabatic potential energy surfaces of Jahn-Teller (JT) active molecules is presented. It is based on the analogy between the JT distortion and reaction coordinates. Within the harmonic approximation the JT distortion can be analysed as the linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Contribution of the normal modes to the distortion, their energy contribution to the JT stabilisation energy, the forces at high symmetry cusp and detailed distortion path can be estimated quantitatively. This approach gives direct insight into the coupling of electronic structure and nuclear displacements. Further more, it is reviewed how multideterminental DFT can be applied for the calculation of the JT parameters. As examples the results for VCl 4 , cyclopentadienyl radical and cobaltocene are given.

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“…As a particular example, we use bis(cyclopentadienyl)cobalt(II) (cobaltocene), a metallocene with a d 7 electronic configuration, which has been a matter of extensive research for years [14][15][16][17][18][19][20][21]. The distortion of cobaltocene is discussed qualitatively using group theory arguments, and the potential energy surface is calculated by a simple computational recipe [11], using vibronic coupling.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of the Jahn-Teller effect in cobaltocene

Zlatar

Schläpfer

Fowe

et al. 2009

Pure and Applied Chemistry

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A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-ofplane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.

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Density Functional Theory Predictions of Second-Order Hyperpolarizabilities of Metallocenes

Cited by 88 publications

References 51 publications

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

Nonlinear Optical Properties of Ferrocene‐ and Porphyrin–[60]Fullerene Dyads

A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory

Density functional theory study of the Jahn-Teller effect in cobaltocene

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