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异质富勒烯C58BN的结构与光谱研究
引用本文:陈中方,陈兰,马克勤,栗方星,潘荫明,赵学庄,唐敖庆,封继康.异质富勒烯C58BN的结构与光谱研究[J].高等学校化学学报,1999,20(2):260-263.
作者姓名:陈中方  陈兰  马克勤  栗方星  潘荫明  赵学庄  唐敖庆  封继康
作者单位:1. 南开大学化学系,天津,300071
2. 吉林大学理论化学研究所,长春,130023
摘    要:用AM1、MNDO和INDO半经验方法了异质富勒烯C58BN各异构体的结构、稳定性和电子光谱、所有这些半经验方法给出了相似的稳定性顺序,结果表明,在6-6以代的异构体是最稳定的,异构体的稳定性随杂原子间距离的增加而降低;与C60相比,硼氮杂富勒烯C58BN具有较低的关线轨道能级差,较小的电离势和较低的稳定化能,C58BN很可能具有C60分子相似的反应活性,易发生亲核反应,但比C60更易失去电子形成

关 键 词:UV光谱

Theoretical Studies on the Structures and Electronic Spectra for Substituted Fullerene C58BN
CHEN Zhong-Fang,CHEN Lan,MA Ke-Qin,LI Fang-Xing,PAN Yin-Ming,ZHAO Xue-Zhuang,TANG Ao-Qing,FENG Ji-Kang.Theoretical Studies on the Structures and Electronic Spectra for Substituted Fullerene C58BN[J].Chemical Research In Chinese Universities,1999,20(2):260-263.
Authors:CHEN Zhong-Fang  CHEN Lan  MA Ke-Qin  LI Fang-Xing  PAN Yin-Ming  ZHAO Xue-Zhuang  TANG Ao-Qing  FENG Ji-Kang
Abstract:The equilibrium structures, relative stabilities of some isomers of substituted fullerene C\-\{58\}BN have been studied at the AM1, MNDO and INDO level. The results obtained by these semi\|empirical methods show that the substituted fullerene is less stable than C\-\{60\}. All the empirical methods in this work indicate that the 6-6 isomer is the most stable species for C\-\{58\}BN, and the stabilities decrease with the increasing of the distance between the heteroatoms. The small differences of ionization potentials between C\-\{58\}BN and C\-\{60\} indicate that C\-\{58\}BN may have similar chemical activity to react with nucleophiles, and the smaller ionization potentials indicate that C\-\{58\}BN may lose their electrons more readily. The eletronic spectra for some isomers of C\-\{58\}BN have been calculated by using INDO/CIS method. \=
Keywords:C58BN  AM1  MNDO  INDO
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