Abstract
The present density functional treatment (B3LYP/6-311++G(d,p)) within the restrictions of the theory and the basis set employed, considers perturbational effects at the molecular level by the replacement of one of the nitro groups of 2,4,6-trinitro toluene (TNT) with iodyl moiety. The process yield two iodyl isomers which are stable electronically and structurally. Various quantum chemical, IR and UV-VIS spectral properties are investigated and compared with the respective values of TNT. The nitro-iodyl group replacement causes narrowing of the interfrontier molecular orbital gap and increases the impact sensitivity of the systems considered.
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