Electronic structure and spectroscopic studies of D-3d-C60Cl30, a chlorofullerene with a [18]trannulene ring, and its relation to other [18]trannulenes

Popov AA; Senyavin VM; Troyanov SI

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Electronic structure and spectroscopic studies of D-3d-C60Cl30, a chlorofullerene with a [18]trannulene ring, and its relation to other [18]trannulenes

机译：D-3d-C60Cl30，具有[18]萘环的氯富勒烯的电子结构和光谱研究，及其与其他[18] trannulenes的关系

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Detailed spectroscopic characterization of D-3d-C60Cl30, including IR, Raman, UV-vis absorption, and fluorescence spectra, is presented for the first time. Assignment of the vibrational spectra is proposed on the basis of density functional theory computations. Electronic structure and excitations of C60Cl30 and other [18]trannulenes are studied theoretically with the use of time-dependent density functional theory and time-dependent Hartree-Fock approximation. Assignment of the low-energy part of electronic spectra of C-60-based [18] trannulenes is given and importance of the interactions between trannulene moiety and remaining pi-subsystems in these molecules is established.

机译：首次介绍了D-3d-C60Cl30的详细光谱特征，包括红外，拉曼光谱，紫外可见吸收和荧光光谱。在密度泛函理论计算的基础上，提出了振动频谱的分配。利用时变密度泛函理论和时变Hartree-Fock近似理论研究了C60Cl30和其他[18] trannulenlens的电子结构和激发。给出了基于C-60的[18]戊腈的电子光谱低能部分的分配，并确定了这些分子中戊烯烯部分与其余pi子系统之间相互作用的重要性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第23期|共8页
作者
Popov AA; Senyavin VM; Troyanov SI;
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正文语种 eng
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DENSITY-FUNCTIONAL THEORY; EMERALD GREEN; EXCHANGE; APPROXIMATION; TRANSITIONS; FULLERENES; SPECTRA; SYSTEMS; STATES; C-60;

机译：密度泛函理论;翠绿色;交换;近似;过渡;富勒烯;光谱;系统;状态;C-60;

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1. Electronic structure and spectroscopic studies of D-3d-C60Cl30, a chlorofullerene with a [18]trannulene ring, and its relation to other [18]trannulenes [J] . Popov AA, Senyavin VM, Troyanov SI The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第23期

机译：D-3d-C60Cl30，具有[18]萘环的氯富勒烯的电子结构和光谱研究，及其与其他[18] trannulenes的关系
2. EPR Study of Electronic Structure of [CoF _6] ~(3-)and B _(18)N _(18) Nano Ring Field Effects on Octahedral Complex [J] . Monajjemi M., Khaleghian M. Journal of cluster science . 2011,第4期

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Electronic structure and spectroscopic studies of D-3d-C60Cl30, a chlorofullerene with a [18]trannulene ring, and its relation to other [18]trannulenes

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