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

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. \=