屯兰2~#残煤模型构建及量子化学模拟

Construction of Tunlan 2~# Residual Coal Macromolecular Structural Model and Quantum Mechanical Simulation

TLR结构模型中芳香部分以蒽环为主,含有少量萘环和苯环,脂肪结构以甲、乙基等脂肪侧链和环烷烃为主,含氧官能团有酚羟基和羰基2种形式。量子化学模拟结果表明脂肪烃的键长较长、键级较小并带有数目较大的负电荷因此化学活性高,苯环使周围结构单元的稳定性增强,与羰基相连的碳碳单键反应活性明显增强。

In TLR model anthracene is the main aromatic compound and contains a small amount of naphthalene and benzene.Aliphatic structure exists mainly in the forms of aiphatic side chains such as methyl, ethyl and cycloalkanes.O atom exist in the form of carbonyl and hydroxyl. Semi-empirical quantum chemistry methods simulation shows that the aliphatic C have longer bond length, smaller bond order and larger number of negative charges, so the chemical activity is higher. The stability of the surrounding structural units is enhanced by benzene, the activity of C-C linked with the carbonyl group is obviously enhanced.