异质富勒烯C_(58)BN的结构与光谱研究  

Theoretical Studies on the Structures and Electronic Spectra \=for Substituted Fullerene C\-\{58\}BN

作　　者：陈中方[1] 陈兰[1] 马克勤[1] 栗方星[1] 潘荫明[1] 赵学庄[1] 唐敖庆[2] 封继康 

机构地区：[1]南开大学化学系 [2]吉林大学理论化学研究所

出　　处：《高等学校化学学报》1999年第2期260-263,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：用ＡＭ１、ＭＮＤＯ和ＩＮＤＯ半经验方法研究了异质富勒烯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位置取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具有较低的前线轨道能级差、较小的电离势和较低的稳定化能．Ｃ５８ＢＮ很可能具有与Ｃ６０分子相似的反应活性，易发生亲核反应，但比Ｃ６０更易失去电子形成正离子．以ＡＭ１优化构型为基础。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. \=

关 键 词：C58BN 光谱 结构 异质富勒烯 

分 类 号：O613.71[理学—无机化学] O635.1[理学—化学]