Computational prediction of electronic excited-state structures and properties of 2,4-dinitroanisole (DNAN)

This manuscript reports results of density functional theory (DFT) investigation on ground-state and electronic excited-state structures of 2,4-dinitroanisole (DNAN) in the bulk water solution. The cam-B3LYP functional along with 6-311G(d,p) basis set was used, and time-dependent DFT (TD-DFT) method was used for excited-state calculations. The effect of bulk water was modeled using the CPCM approach. Nature of potential energy surfaces (PESs) was ascertained through the harmonic vibrational frequency analysis; all optimized geometries were found to be minima at the respective PESs. It was predicted that singlet excited-state geometries are significantly changed compared to the ground state. Further, it was also revealed that irrespective of nature of the electronic singlet excited states, the length of C7O1 bond is increased compared to the ground state. Further, electronic structures and properties consequent to electronic excitations are also discussed.