In order to controlling the yields of N-nitrosodimethylamine (NDMA), a highly human carcinogen, the competitive formation mechanism of NDMA and formaldehyde dimethylhydrazone (FDMH) from 1,1-dimethylhydrazine (UDMH) ozonation have been explored experimentally using gas chromatography-mass spectroscopy (GC-MS). Further, the results have been explained computationally using density functional theory (DFT) methods, as well as coupled cluster single-double (CCSD) methods, FDMH is not only an intermediate but also a competitor for NDMA formation from UDMH. NDMA formation proceeds via H-abstraction from –NH₂ moiety, while FDMH formation proceeds via H-abstraction from –CH₃ moiety. The newly discovered NDMA formation mechanisms are : H-abstraction, diazene formation, O-addition. As ozone concentrations increases, the yields of NDMA rise accordingly. In addition, the theory results show that it is easier for NDMA to form from FDMH than that from UDMH. This study aims in providing a more detailed NDMA formation mechanism from UDMH than previous studies.

为了控制高度致癌物N-亚硝基二甲胺（NDMA）的收率，已通过气相色谱-质谱联用实验研究了NDMA与1,1-二甲基肼（UDMH）臭氧化反应中甲醛二甲基hydr（FDMH）的竞争性形成机理。光谱（GC-MS）。此外，已经使用密度泛函理论（DFT）方法以及耦合簇单双（CCSD）方法对结果进行了计算解释，FDMH不仅是从UDMH形成NDMA的中间产品，而且还是竞争对手。NDMA的形成过程是通过-NH ₂部分中的H-抽象进行的，而FDMH的形成过程是通过-CH _3中的H-抽象的进行的。部分。新发现的NDMA形成机理为：H吸收，重氮形成，O加成。随着臭氧浓度的增加，NDMA的产量相应增加。此外，理论结果表明，FDMH形成的NDMA比UDMH形成的更容易。这项研究旨在提供比以前的研究更详细的UDMH NDMA形成机制。