Tag: LUMO

IDOX (indoline-2,3-dione-3-oxime) was synthesised and analysed using infrared, mass, and 1H-NMR. Quantum mechanical computations were performed using the Hyper Chem 7.5 programme. The goal of this study was to identify the molecular components of Indoline-2,3-dione-3-oxime (IDOX) and to learn more about its structural features. The Ab Initio approach was...

Organic semiconducting oligomers containing three to nine heterocyclic units and based on 1,4-dimethoxybenzene, thiophene and thiazole have been studied by DFT and TDDFT at the B3LYP/6-31G(d,p)  level.  The energy  of  each  molecule,  those  of  the frontier orbitals  HOMO and  LUMO,the width  of  the  band  gaps  and  the  optical  properties ...