Theoretical study of unsymmetrical bisfullerene and its derivatives: C-131, C129BN, and C130Si

Zheng YY; Zhang JP; Gahungu G

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Theoretical study of unsymmetrical bisfullerene and its derivatives: C-131, C129BN, and C130Si

机译：不对称双富勒烯及其衍生物C-131，C129BN和C130Si的理论研究

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Unsymmetrical bisfullerene C-131 and its derivatives such as C129BN and C130Si are systematically investigated by semiempirical and density functional theory approaches. In comparison with the experimental data, calculated IR and NMR results reveal that both C-131(H) and C-131(P) isomers are possible compounds to coexist in the synthesized product. The C/Si and CC/BN substitution can change the electronic properties and reactivities compared with the pristine C-131(H) and C-131(P), respectively.

机译：通过半经验和密度泛函理论方法系统地研究了不对称双富勒烯C-131及其衍生物，例如C129BN和C130Si。与实验数据相比，计算得出的IR和NMR结果表明C-131（H）和C-131（P）异构体都是可能在合成产物中共存的化合物。与原始C-131（H）和C-131（P）相比，C / Si和CC / BN取代可以分别改变电子性质和反应性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第32期|共6页
作者
Zheng YY; Zhang JP; Gahungu G;
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正文语种 eng
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MOLECULAR-ORBITAL METHODS; VALENCE BASIS-SETS; FULLERENE DIMERS; GAS-PHASE; AB-INITIO; C-121; C-60; BUCKMINSTERFULLERENE; STABILITIES; PARAMETERS;

机译：分子轨道方法;价基集;富勒烯尺寸;气相;AB-INITIO;C-121;C-60;BUCKMINSTERFULLERENE;稳定性;参数;

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1. Theoretical study of unsymmetrical bisfullerene and its derivatives: C-131, C129BN, and C130Si [J] . Zheng YY, Zhang JP, Gahungu G The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第32期

机译：不对称双富勒烯及其衍生物C-131，C129BN和C130Si的理论研究
2. Mono‐ and Diruthenium, Symmetrical and Unsymmetrical Complexes Bridged by Pyrene Derivatives: Experimental and Theoretical Studies [J] . Zych Dawid, Slodek Aneta, Paj?k Micha?, European journal of inorganic chemistry . 2017,第33期

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3. Effect of the Chemical Structure of Silyl Derivatives of Unsymmetrical Dimethylhydrazine on the Composition and Structure of Silicon Carbonitride Films: Theoretical and Experimental Studies [J] . T. P. Smirnova, B. A. Shainyan, V. O. Borisov, Inorganic materials . 2007,第4期

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4. A first unsymmetrical bisfullerene: C121. Evidence for the presence of both homofullerene and methanofullerene cages in one molecule. [C] . Nita Dragoe, Hidekazu Shimotani, Jian Wang The Meeting of the Electrochemical Society . 2001

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6. A synthetic catalytic and theoretical investigation of an unsymmetrical SCN pincer palladacycle [O] . Gavin W. Roffe, Sarote Boonseng, Christine B. Baltus, 2016

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Theoretical study of unsymmetrical bisfullerene and its derivatives: C-131, C129BN, and C130Si

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