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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study on a novel series of fullerene-containing organometallics Fe(eta(5)-C55X5)(2) (X = CH, N, B) and their large third-order Nonlinear optical properties
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Theoretical study on a novel series of fullerene-containing organometallics Fe(eta(5)-C55X5)(2) (X = CH, N, B) and their large third-order Nonlinear optical properties

机译：一系列新颖的含富勒烯有机金属Fe（eta（5）-C55X5）（2）（X = CH，N，B）的理论研究及其较大的三阶非线性光学性质

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Geometry structures, electronic spectra, and third-order nonlinear optical (NLO) properties of Fe(eta(5)-C55X5)2 (X = CH, N, B) have first been investigated by time-dependent density functional theory. We analyzed the intramolecular interactions between ferrocene and the C-50 moiety. The calculated electronic absorption spectrum indicates that the short wavelength transitions are ascribed to the C-50 moiety mixed charge transfer transition of ferrocene itself, while the low energy excitation transitions are ascribed to the unique charge transfer transition from ferrocene to C-50 moiety in these systems. The third-order polarizability gamma values based on sum of states (SOS) method show that this class of ferrocene/fullerene hybrid molecule possesses a remarkably large third-order NLO response, especially for Fe(eta(5)-C55B5)(2) with the static third-order polarizability (gamma(av)) computed to be -10410 x 10(-36) esu and the intrinsic second hypepolarizability to be 0.250. Thus, these complexes have the potential to be used for excellent third-order nonlinear optical materials. Analysis of the major contributions to the gamma(av) value suggest that the charge transfer from ferrocene to C-50 moiety along the z-axis (through Fe atom and the centers of two hybrid fullerenes) play the key role in the NLO response. Furthermore, boron substitution is an effective way of enhancing the optical nonlinearity compared to CH and N substitution, owing to smaller energy gap and better Conjugation through the whole molecule.
机译：Fe（eta（5）-C55X5）2（X = CH，N，B）的几何结构，电子光谱和三阶非线性光学（NLO）特性已通过时变密度泛函理论进行了研究。我们分析了二茂铁与C-50部分之间的分子内相互作用。计算出的电子吸收光谱表明，短波长跃迁归因于二茂铁本身的C-50部分混合电荷转移跃迁，而低能量激发跃迁归因于这些中二茂铁至C-50部分的独特电荷转移跃迁。系统。基于状态和（SOS）方法的三阶极化率伽马值表明，此类二茂铁/富勒烯杂化分子具有非常大的三阶NLO响应，尤其是对于Fe（eta（5）-C55B5）（2）静态三阶极化率（gamma（av））计算为-10410 x 10（-36）esu，固有第二极化率极化率为0.250。因此，这些络合物具有用于优异的三阶非线性光学材料的潜力。对γ（av）值的主要贡献的分析表明，电荷从二茂铁沿z轴（通过Fe原子和两个杂化富勒烯的中心）转移至C-50部分在NLO响应中起关键作用。此外，与硼和硼相比，硼取代是增强光学非线性的有效方法，这是由于较小的能隙和更好的整个分子共轭作用。

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