C^＋60的Jahn—Teller结构畸变  

The Jahn-Teller Distortion of C Radical

作　　者：滕启文[1] 吴师[1] 尚振锋[1] 封继康[1] 

机构地区：[1]南开大学化学系,吉林大学化学系

出　　处：《高等学校化学学报》1996年第5期773-776,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：用ＩＮＤＯ系列方法对Ｃ６０的阳离子自由基Ｃ＾＋６０进行几何构型变化，得到Ｄ５ｄ对称性的构型，表明Ｃ＾＋６０确实发生了Ｊａｈｎ－Ｔｅｌｌｅｒ结构畸变，形成７种键和４种不等同Ｃ原子，且单键变短，双键变长，键长趋于平均化，体系的正电荷和单电子主要分布在赤道附近，从而导致了赤道附近Ｃ原子的高反应活性。C radical has been optimized by using INDO method and the D_(5d) geometry for C_(60)￣+ was obtained.It is shown that the Jahn-Teller distortion took place in C indeed,which led to the lengthening of the C_(60)sphere of original I_h symmetry along the C_5 axis. There are 7 kinds of bonds and 4 types of atoms in C(D_(5d)),and the single bonds were shortened whereas the double bonds were lengthened,i.e.,the bond lengths tend to an average. Because the positive charge and unpaired electron are mainly distributed near the equator of C_(60),the carbon atoms located close to the equator possess a higher reactivity.

关 键 词：INDO 碳60 姜一泰勒畸变 量子化学计算 

分 类 号：O635.1[理学—高分子化学] O631.1[理学—化学]