Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations
Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels calculations
复制标题
DOI：
10.1021/jp003649z
复制
发表时间：
2001-05-17
影响因子：
2.9
通讯作者：
Pénicaud, A
中科院分区：
文献类型：
--
作者：
Azamar-Barrios, JA;Dennis, TJS;Pénicaud, A
C-84六种异构体[D-2(IV), D-2d(II)]的电化学和电子自旋共振（ESR）指纹图谱。D-2d(I)、D-2（II）、C-2（IV）、C-2（IV）和C-s(b)]以及密度泛函理论（DFT）计算了共10种异构体(D-2（IV）、D-2d（II）、D-2d(I)、D-2（II）、C-s(V)和Cr（I)到C-s(V)）的分子轨道（MO）能级。计算结果与电化学数据的比较表明，计算能级与实验氧化还原电位之间存在真正的协同作用。C-2异构体暂定为C-2(IV), C-s(b)异构体暂定为C-s(V)。D-2（IV）和D-2d（II）单电荷离子的ESR谱在150 K左右发生突变，这是由于自旋态的变化。此外，所研究的所有同分异构体的室温溶液ESR光谱显示出每个异构体的精细结构特征。
The electrochemical and electron spin resonance (ESR) fingerprints of six isomers of C-84 [D-2(IV), D-2d(II). D-2d(I), D-2(II), C-2(IV), and C-s(b)] are presented together with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for a total of 10 isomers (D-2(IV), D-2d(II), D-2d(I), D-2(II), C-s(V), and Cr(I) to C-s(V)). Comparison between calculations and electrochemical data shows a true synergy between calculated energy levels and experimental redox potentials. Assignments are proposed of the C-2 isomer as C-2(IV) and tentatively of the C-s(b) isomer as C-s(V). The temperature-dependent ESR spectra of D-2(IV) and D-2d(II) singly charged ions show an abrupt change around 150 K which is ascribed to a change of spin state. Additionally, the room-temperature solution ESR spectra of all isomers studied exhibit a fine structure characteristic of each isomer.