Heat of Formation Prediction by G4MP2-SFM Schemes: An application to Various Nitroazole Derivatives

Publication date: Available online 24 March 2018 Source:Computational and Theoretical Chemistry Author(s): Md Al Mamunur Rashid, Soo Gyeong Cho, Cheol Ho Choi Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation ( Δ H f o ) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5 kcal/mol and 4.3 kcal/mol, respectively compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the Δ H f o of high energy materials (HEMs). While both molecular weight and the number of NO2 substituents rarely affect the Δ H f o magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it. Graphical abstract

Source: Computational and Theoretical Chemistry - March 24, 2018 Category: Chemistry Source Type: research