N4H4分子取代基效应的量子化学研究

本文计算了甲基(-CH3)，羟基（-OH）对1-丁氮烯和2-丁氮烯的取代基效应。当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。当引入甲基或羟基后，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。

Quantum Chemistry Study on the substituent effect of N4H4

Studies on substituent effects of the methyl and hydroxyl group on 1-tetrazene and 2-tetrazene were performed. For 1-tetrazene derivatives substituted, the length of N=N double bond was shortened while the length of N-N single bond was increased. But no obvious variation on the bond length was observed for the 2-tetrazene derivatives substituted. The total energy and formation heat were decreased with the addition of substituents. A good correlation was respectively found between the total energy and the formation heat and the number of substituent. In addition, the hyperconjugation from the lone-pair electrons of atom N to the N-C(N-O) bond was increased by the introduction of substituent.