A topological isomer of ferrocene: Theoretical approach for transition metal complexes with conjugated all trans cyclodecapentaene

Nakamura, Akira; Ohshima, Takashi; Mashima, Kazushi

doi:10.1016/j.jorganchem.2005.06.034

Cited by 1 publication

(1 citation statement)

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“…1) [1,2]. Specific bonding features, physical properties, and absorption behaviors of ferrocene, established various applications for this interesting compound in catalysis [3], molecular electronics and material science [4], bioelectronics [5], polymer chemistry [6], electrooptical [7], magnetic materials [8], biological research [9], biomedicinal chemistry [10], anticancer [11], and antineoplastic activity [12,13].…”

Section: Introductionmentioning

confidence: 99%

Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

2015

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Structural and optoelectronic properties of ferrocene and some derivatives (Fe C 10 X 10 , X = H, F) have been investigated by density functional theory. The full potential linearized augmented plane wave including generalized gradient approximation was used in this study. Since the ferrocene family has appealing photochemical and electrochemical properties, they have been extensively used in electronic and photonic industries. The current study accomplishes the electron density, density of states, and optical calculations. We have found that the optoelectronic properties of ferrocene change under substitution of hydrogen with fluorine. Band gaps of 2.72 and 0.92 eV were obtained for FeC 10 H 10 and FeC 10 F 10 , respectively. The band gap was obviously reduced for the full fluorine-substituted ferrocene compared with the unsubstituted one, which exhibited an increase in the charge transfer properties. Results of the optical calculations also confirm these findings.

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