摘要
采用MOPAC程序包中的半经验AMI程序,对蒽醌染料单体的空间构型进行优化,计算出各化学键的键级。由于两个羰基的影响,蒽醌的分子中环不显示芳香性。中环上的单键和亚胺基与烷基相连的N-C键显示出较弱键级,它们在高温热分解时可能率先断裂。热重分析曲线证实了热分解途径。
The molecule geometry of monomeric anthraquinone dyes were fully optimized on the basis of AMI model and the bond orders of them were calculated. The 'mid-ring' of anthraquinone did not show aromaticity. The single bonds in the 'mid-ring' of anthraquinone and the N-C bonds of the substituents exhibited a weaker bonding force and were easily ruptured at high temperature. The thermal decomposition pathways of monomeric anthraquinone dyes were supported by TG curves.
出处
《染料工业》
2002年第3期15-17,共3页
Dyestuff Industry
