VIBRATIONAL SPECTRA AND MOLECULAR STRUCTURE OF THE HYDROFULLERENES C_(60)H_(18), C_(60)D_(18), AND C_(60)H_(36) AS STUDIED BY IR AND RAMAN SPECTROSCOPY AND FIRST-PRINCIPLE CALCULATIONS

机译：红外和拉曼光谱及第一性原理研究的富勒烯C_（60）H_（18），C_（60）D_（18）和C_（60）H_（36）的振动光谱和分子结构

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

IR and Raman spectra of hydrofullerenes C_(60)H_(18), C_(60)H_(36), and deuterofullerene C_(60)D_(18), were thoroughly studied by the conjunction of experimental and computational technique. A perfect correspondence achieved between the first-principle calculations and the observed vibrational spectra for C_(60)H_(18) molecule resulted in a complete assignment of both light and heavy isotopomers spectra. An extended search of the C_(60)H_(36) stable isomeric structures was performed in the frames of PM3 and DFT levels of a theory. Vibrational spectra for 30 most stable isomers were computed and the structure of two dominant C_(60)H _(36) isomers was determined. Interpretation of the experimental spectra as a 3:1 superposition of the C_1 and C_3 isomers features was fulfilled.

机译：通过实验和计算技术对水富勒烯C_（60）H_（18），C_（60）H_（36）和氘代富勒烯C_（60）D_（18）的红外光谱和拉曼光谱进行了深入研究。在第一性原理计算和C_（60）H_（18）分子的观察到的振动光谱之间实现了完美的对应关系，导致轻和重同位素异构体光谱得到完全分配。对C_（60）H_（36）稳定异构结构的扩展搜索是在理论的PM3和DFT级别的框架中进行的。计算了30个最稳定的异构体的振动光谱，并确定了两个主要的C_（60）H _（36）异构体的结构。实验光谱作为C_1和C_3异构体特征的3：1叠加得到了解释。

著录项

来源
《NATO Advanced Research Workshop on Hydrogen Materials Science and Chemistry of Carbon Nanomaterials; 20030914-20; Sudak, Crimea(UA)》|2003年|P.347-356|共10页
会议地点 Sudak Crimea(UA)
作者
A.A. POPOV; V.V. SENYAVIN; A.A. GRANOVSKY; A.S. LOBACH;
展开▼
作者单位

Department of Chemistry, Moscow State University, 119992 Moscow, Russia;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类 TN405.986;
关键词
fullerene; computational chemistry; infrared spectroscopy; raman spectroscopy; chemical structure;

机译：富勒烯;计算化学;红外光谱;拉曼光谱;化学结构;

相似文献

外文文献
中文文献
专利

1. Ionization energies of the C_(60) fullerene and its hydrogenated derivatives C_(60)H_(18) and C_(60)H_(36) determined by electron ionization [J] . Andrey V. Pogulay, Rinat R. Abzalimov, Shamil K. Nasibullaev, International journal of mass spectrometry . 2004,第1a3期

机译：电子电离测定的C_（60）富勒烯及其氢化衍生物C_（60）H_（18）和C_（60）H_（36）的电离能
2. Photophysical Properties of C_(60)H_(18) and C_(60)H_(36): A Laser Flash Photolysis and Pulse Radiolysis Study [J] . Dipak K. Palit, Hari Mohan, Jai P. Mittal The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第24期

机译：C_（60）H_（18）和C_（60）H_（36）的光物理性质：激光闪光光解和脉冲辐射分解研究
3. Phase Transitions in Hydrofullerene C_(60)H_(36) Studied by Luminescence and Raman Spectroscopy at Pressures up to 12 GPa [J] . K. P. Meletov, S. Assimopoulos, G. A. Kourouklis, Physics of the solid state . 2002,第3期

机译：在高达12 GPa的压力下通过发光和拉曼光谱研究的氢化富勒烯C_（60）H_（36）中的相变
4. VIBRATIONAL SPECTRA OF HYDROFULLERENES, C_(60)H_(18)/C_(60)D_(18) AND C_(60)H_(36), AS STUDIED BY IR SPECTROSCOPY AND AB INITIO CALCULATIONS [C] . A.A. Popov, V.M. Senyavin, A.A. Granovsky, International Symposium on Fullerenes, Nanotubes, and Carbon Nanoclusters, Mar, 25-29, 2001, Washington, D.C. . 2001

机译：红外光谱和从头算计算得出的氢富勒烯C_（60）H_（18）/ C_（60）D_（18）和C_（60）H_（36）的振动光谱
5. Quantitative first-principles calculations of valence and core excitation spectra of solid C60 [O] . F. Fossard, G. Hug, K. Gilmore, -1

机译：固态C60的化合价和核激发光谱的定量第一性原理计算
6. First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study [O] . Xie, Rui-Hua, Bryant, Garnett W., Jensen, Lasse, 2003

机译：结构，电子，振动的第一性原理计算和C_ {60}和C_ {48} N_ {12}的磁性：比较研究
7. Surface-Enhanced Raman Spectroscopy of Electroactive Films of C60 and an Ir-C60Complex on Gold: Symmetry Lowering, Electron Localization, and Counteraction Effects [R] . Zhang, Y., Du, Y., Shapley, J. R., 1993

机译：C60和Ir-C60复合物在金上的电活性薄膜的表面增强拉曼光谱：对称性降低，电子定位和反作用

VIBRATIONAL SPECTRA AND MOLECULAR STRUCTURE OF THE HYDROFULLERENES C_(60)H_(18), C_(60)D_(18), AND C_(60)H_(36) AS STUDIED BY IR AND RAMAN SPECTROSCOPY AND FIRST-PRINCIPLE CALCULATIONS

摘要

著录项

相似文献

相关主题

期刊订阅