Epoxides of DADNE Isomers - A DFT Study

Diaminodinitroethylene (DADNE) has three constitutional isomers; cis, trans and geminal. In the present study, epoxides of these isomers are considered within the restrictions of density functional theory at the level of UB3LYP/6-31G(d,p). Certain geometrical and quantum chemical properties of them are computed. The homolytic dissociation energy for C-NO2 bond in each case has been calculated at the level of UB3LYP/6-311++G(d,p). Based on the calculations performed, certain predictions are made for the impact sensitivities and specific impulse values of these epoxide derivatives of DADNE isomers.

Comparison on the Effect of different Light Sources on the Fate of 1,2,3,6-tetrahydro-N-(trichloromethylthio) phthalimide Using LCMS

The photodegradation of 1,2,3,6-tetrahydro-N-(trichloromethylthio) phthalimide [captan -(CPT)] on apple surfaces by different UV radiation (UV-C -254 nm and full UV spectra – 250 – 750 nm) was investigated. Results obtained demonstrate the UV – light irradiance on apple surfaces has the capability of markedly reducing the concentration of surface sorbed levels of CPT (which is frequently detected on fruit surfaces) through direct and possibly indirect photochemical degradation. The loss of CPT was found to be significant for the experimental conditions described here, with >80% loss of initial concentrations of the test chemical under UV-B & C light within 30 minutes of light exposure. In general, CPT decayed more quickly under the UV A-B compared to UV –C. The rate of degradation (kCPT) was found to be 2.0 x 10-3 and 3.1 x 10-3 min -1 for the Xenon “750 W/m2” and UV-C lamps respectively with corresponding half-lives of 346.5 min and 22.57 min. Photolysis of CPT is usually as a result of the homolytic dissociation of a C-Cl bond.

A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

Hydroxyl radical (˙OH) is known to be one of the most reactive species. The attack of this radical onto the backbone of all natural amino acids is investigated.