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本文计算了甲基(-CH_3),羟基(-OH)对1-丁氮烯和2-丁氮烯的取代基效应.1-丁氮烯引入取代基后.N=N双键的键长变短,而N-N单键的键长增长.异构体2-丁氮烯的键长变化较小.引入甲基或羟基后,N原子的孤对电子会与相应的N-C(N-O)键之间发生相互作用,使整个分子的超共轭作用增强.随着取代基数目的增多,总能量和生成热就会降低,取代基数目与分子能量(生成热)之间具有很好的相关性.
In this paper, the substituent effects of methyl (-CH_3) and hydroxyl (-OH) on 1-butanediene and 2-butanediene have been calculated. The bond length of N = N double bonds Shortened, while the bond length of the NN single bond increased, the bond length of the isomer 2-butanediene changed slightly, and the introduction of the methyl or hydroxyl group resulted in the lone pair of electrons of the N atom corresponding to the corresponding NC (NO) bond Interactions between the two molecules increase the superconjugation of the entire molecule. As the number of substituents increases, the total energy and heat of formation decrease, and the number of substituents has a good correlation with the molecular energy (heat of formation).