金属碳笼(Met-Cars)化学反应的理论研究 Ⅱ.Ti_8C_(12)与H_2O,C_2H_4生成Ti_8C_(12)(H_2O)_8和Ti_8C_(12)(C_2H_4)_4反应的ab initio研究  

Theoretical Study on the Chemical Reactions of Met-Cars II. Ab Initio Studies of the Reactions of Ti_8C_(12) with H_2O,C_2H_4 to Form Ti_8C_(12)(H_2O)_8 and Ti_8C_(12)(C_2H_4)_4

作　　者：封继康[1] 葛茂发[1] 田维全[1] 李志儒[1] 黄旭日[1] 

机构地区：[1]吉林大学理论化学计算国家重点实验室,长春130023

出　　处：《化学学报》1998年第7期631-635,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(29573104);吉林大学理论化学计算国家重点实验室;吉林大学超分子结构及谱学开放实验室资助课题

摘　　要：用量子化学从头计算方法,研究了Ti_8C_(12)分别与H_2O,C_2H_4作用形成Ti_8C_(12)(H_2O)_8,Ti_8C_(12)(C_2H_4)_4的反应.计算结果表明,在Ti_8C_(12)(H_2O)_8中,电子由H_2O向Ti_8C_(12)转移,在Ti_8C_(12)(C_2H_4)_4中,电子由Ti_8C_(12)向C_2H_4转移.从Ti_8C_(12)生成Ti_8C_(12)(H_2O)_8能量降低,稳定性增加,生成Ti_8C_(12)(C_2H_4)_4能量升高,稳定性减小.The reactions of Ti8C12 with to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using quantum chemical ab initio method . Our calculation results suggest that in Ti8C12(H2O)8, electron transfers from H2O to Ti8C12, while in Ti8C12 (C2H4), from Ti8C12 to C2H4. It was found that the energy decreased and stability increased in the formation of Ti8C12 (H2O)8 from Ti9C12, while the energy increased and stability decreased in that of Ti8C12(C2H4)4 from Ti8C12.

关 键 词：TiC12(H2O)8 Ti8C12(C2H4)4 金属碳笼 从头算 

分 类 号：O614.411[理学—无机化学]