Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

3-Amino-4-aminoximidofurazan (AAOF) and 3-Amino-4-chloroximidofurazan (ACOF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AAOF and ACOF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AAOF and ACOF is the loss of OH from N4, the changed in group have some effect on HOMO, but this have little effect on HOMO, AAOF has better thermal stability and detonation performance than ACOF.

Detonation Characterization and Density Functional Theory Investigation of BDNAZ

N-benzoyl-3,3-dinitroazetidine (BDNAZ) is a insensitive high energy explosive. The detonation velocity (D) and pressure (P) of BDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. Results showed thatDandPare 5568.08 m·s-1and 12.34 GPa, respectively, the initial decomposition step of BDNAZ is the loss of NO2from C2 and O5 is the point of molecular reactivity,

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.

Molecular Modeling, NOESY NMR, and the Structure of Nicandrenone Isolated from Nicandra Physalodes (Solanaceae)

The configuration and conformation of nicandrenone, isolated from Nicandra physalodes, are described using molecular modeling and NMR NOESY techniques. Amsterdam Density Functional (ADF) software was used, and the structures were those reduced to minimum energy molecular models, utilizing B3LYP executions and Density Functional Theory (DFT). The first spectral proof that this withanolide has a 22-R configuration is also provided. This method may be adaptable to other natural products.