Theoretical Evaluation of Relative Stability of Diazadifluoride Isomers in Nanotubes

摘要

It is known that nanotubes affect physical and chemical characteristics of the encapsulated molecules and, in principle, can significantly change the properties of the latter [1]. In this work, we first investigated the relative stability of the molecules of cis- and trans-homers, of diazadifluoride (difluorodiazene) inside the single-wall nanotubes [C_(52)H8 (I), with length and diameter of 8.8 and 5.5 A, respectively, and C_(81)H_(12) (II), with length and a diameter of 6.6 and 8.4 A, respectively] using AMI and PM3 semi-empirical approximations within the HyperChem software [2] and PBE/3z DFT-method (PRIRODA package [3]).