Nto And The Interaction Between The Dimer And A Mixture Of Molecular Theory

The study of intermolecular interaction not only provides important information for the design of mixed explosives, but also plays a promotive role in the development of energetic materials. In this dissertation, quantum chemical methods have been employed to study the intermolecular interactions of (NTO)2, (NTO+H2O) and (NTO+NH3).The molecular geometry, electronic structure, IR spectra and thermodynamic properties of 3-nitro-l,2,4-triazol-5-one (NTO) were obtained using ab initio and density functional theory (DFT) methods at 6-3 1G and 6-3 11G levels. And the mechanism of isomerization reaction of NTO also was researched with DFT method.Six optimized structures of (NTO)2 were obtained at the B3LYP/6-311++G level. The structure VD is the most stable among the six optimized structures. The largest binding energy of optimized (NTO)2 is 53.66 kJmol-1 with the basis set superposition error (BSSE) correction and the zero point energy (ZPE) correction.There exist the intermolecular hydrogen bonds in the optimized structures of (NTO)2. The dimers V,VI and VII possess a eight-membered ring with two strong hydrogen bonds. The dimers III and IV possess a nine-membered ring with a strong hydrogen bond and a weak one. The charge transfer in (NTO)2 occurs mainly between the lone pair of O atom and the N-H antibond.At the level of B3LYP/6-311++G, the largest binding energies of NTO and NH3and of NTO and H2O are, with the BSSE and ZPE corrections, 37.58kJ-mol~1 and 30.14kJ-mol-1 respectively. The charge transfer between NTO subsystem and NH3 subsystem occurs mainly between the lone pair of N atom and the N-H antibond, and the charge transfer between NTO subsystem and H2O subsystem occurs mainly between the lone pair of O atom and the N-H antibond.