Investigation of the 420 nm differential reflectometry peak for 2,4,6 trinitrotoluene by computational chemistry.

It has been found that 2,4,6 trinitrotoluene (TNT) displays a 420 nm peak in differential reflection spectrometry spectra. Differential reflection spectrometry uses UV and visible light to measure the photon energy absorbed by electrons when they move to a higher energy state. This particular optical feature for TNT has been previously reported by the authors. The physical origin of the described feature is investigated using computational chemistry. Through this molecular modeling, circumstances where the 420 nm feature may occur have been isolated. In addition, the participating molecular orbitals have been suggested from these calculations as in the nitro groups and the ring carbon bonded to this group. [ABSTRACT FROM AUTHOR]