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用半经验的AM1,PM3及ab initio方法对C_(60)NH两种异构体的结构及光谱进行了理论计算.结果表明,具有开环结构的C_(60)NH的5/6异构体稳定性要高于具有闭环结构的6/6异构体.计算了两种异构体开环与闭环过程的反应坐标,发现6/6开环异构体是势能面上的一局部最小点,而5/6闭环异构体不存在.6/6异构体的H可以在两种镜面异构体之间快速翻转,使其核磁共振谱呈现C_(2v)对称性.通过振动分析确认了所优化的构型确实为势能面的能量最低点,并得到了C_(60)NH各异构体的红外光谱.
The structures and spectra of two isomers of C_ (60) NH have been calculated theoretically by using the semi-empirical AM1, PM3 and ab initio methods. The results show that the 5/6 isomers of C_ (60) NH with open ring structure The stability of the 6/6 isomer is higher than that of the 6/6 isomer with the closed ring structure.The reaction coordinates of the ring opening and the ring closure of the two isomers are calculated and it is found that the 6/6 ring isomer is the smallest part of the potential energy surface Point while the 5/6 closed loop isomer is absent.The H of the 6/6 isomer can be quickly flipped between the two kinds of mirror isomers to make its nuclear magnetic resonance spectrum show C 2v symmetry.According to the vibration analysis It is confirmed that the optimized configuration is indeed the lowest energy point of the potential energy surface and the infrared spectrum of each isomer of C 60 NH is obtained.