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Article Dans Une Revue Asian Journal of Chemical Sciences Année : 2018

Quantum Investigation of Structure Electronic and Non-Linear Optical Properties of TTF Separated by Thiophene

Résumé

We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene (TTF) separated by thiophene 1-4 using the DFT/B3LYP method with 6-31G (d,p) basis set. The optimized structures and geometrical parameters were determined by the same method cited above. In addition, a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive sites. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. The chemical reactivity parameters (chemical hardness and softness, electro negativity, chemical potential and electro philicity index) were discussed clearly. To find out more reactive sites of the title molecules, condensed Fukui functions have been also calculated. Stability of the compounds arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural bond orbital (NBO) analysis. NLO properties related to polarizability and hyperpolarizability are also discussed to predict the applications of title compounds.
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Dates et versions

hal-01829565 , version 1 (27-05-2024)

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Tahar Abbaz, Amel Bendjeddou, Didier Villemin. Quantum Investigation of Structure Electronic and Non-Linear Optical Properties of TTF Separated by Thiophene. Asian Journal of Chemical Sciences, 2018, 4 (2), pp.1 - 13. ⟨10.9734/AJOCS/2018/41530⟩. ⟨hal-01829565⟩
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