自由基C_(69)N及双体(C_(69)N)_2结构和电子光谱的理论研究  

Theoretical Research on the Structures and Electronic Spectra of Free Radical C 69 N and Its Dimer (C 69 N) 2

作　　者：任爱民[1] 封继康[1] 田维全[1] 孙秀云[1] 葛茂发[1] 黄旭日[1] 孙家锺[1] 

机构地区：[1]吉林大学化学系理论化学研究所

出　　处：《高等学校化学学报》1998年第7期1131-1135,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金;吉林大学理论化学计算国家重点实验室;分子光谱与分子结构开放实验室资助

摘　　要：用ＩＮＤＯ系列方法对自由基Ｃ６９Ｎ（Ｃｓ）及双体（Ｃ６９Ｎ）２（Ｃ２ｈ）进行了理论研究，结果表明：笼骨架上Ｎ的掺入使Ｃ７０笼发生畸变，Ｎ向笼外突出，与氮相连的碳（６－６环上的Ｃ）自旋密度较大，２个Ｃ６９Ｎ自由基在这个碳上以Ｃ—Ｃ单键连接，形成双体为Ｃ２ｈ对称性，Ｎ与附近的３个碳均以单键连接，并不断开．理论计算的电子光谱与实验吻合较好，（Ｃ６９Ｎ）２易分解为单体Ｃ６９Ｎ．Computation on radical C 69 N and dimer (C 69 N) 2 by INDO series methods suggests that the introduction of N into the cage framework distorted the cage with the N stretching out of the cage, the carbon atom in the 6—6 bond which bonds with N atom has large spin densities, where two radicals were bound through C—C single bond to form dimer (C 69 N) 2 with C 2h symmetry. The N atom bonds with the three connected carbon atoms by single bond. The calculated electronic spectra are consistent well with that of the experiment. The dimer (C 69 N) 2 readily dissociates to the monomer.

关 键 词：C69N (C69N)2 电子光谱 自由基 双体 C70 氮杂 

分 类 号：O613.71[理学—无机化学] O635.1[理学—化学]