Quantum Investigation of Structure Electronic and Non-Linear Optical Properties of TTF Separated by Thiophene
Tahar Abbaz, Amel Bendjeddou, Didier Villemin
Asian Journal of Chemical Sciences · pp. 1–13 · Published 9 May 2018
10.9734/AJOCS/2018/41530Abstract
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.
References (29)
- 1 Inhomogeneous Electron Gas [DOI]
- 2 Absolute hardness: companion parameter to absolute electronegativity [DOI]
- 3 Electrophilicity Index [DOI]
- 4 Conceptual Density Functional Theory [DOI]
- 5 Natural hybrid orbitals [DOI]
- 6 Density functional approach to the frontier-electron theory of chemical reactivity [DOI]
- 7 Conjugated poly(thiophenes): synthesis, functionalization, and applications [DOI]
- 8 Nonlinear Dielectric Polarization in Optical Media [DOI]
- 9 Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. [DOI]
- 10 Electrophilicity Index [DOI]
- 11 Functional Oligothiophenes: Molecular Design for Multidimensional Nanoarchitectures and Their Applications [DOI]
- 12 The fundamental nature and role of the electrostatic potential in atoms and molecules [DOI]
- 13 Handbook of Oligo‐ and Polythiophenes [DOI]
- 14 Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited [DOI]
- 15 Absolute electronegativity and hardness: applications to organic chemistry [DOI]
- 16 Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol [DOI]
- 17 Origin of High Second- and Third-Order Nonlinear Optical Response in Ammonio/Borato Diphenylpolyene Zwitterions: the Remarkable Role of Polarized Aromatic Groups [DOI]
- 18 Functionalised tetrathiafulvalenes: new applications as versatile π‐electron systems in materials chemistry [DOI]
- 19 Spectroscopic analysis and DFT calculations of a food additive Carmoisine [DOI]
- 20 Nanoring structure and optical properties of Ga8As8 [DOI]
- 21 TTF chemistry : fundamentals and applications of tetrathiafulvalene
- 22 Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells [DOI]
- 23 Spin Transfer and Solvato‐/Thermochromism Induced by Intramolecular Electron Transfer in a Purely Organic Open‐Shell System [DOI]
- 24 Four-Electron Oxygen Reduction by Tetrathiafulvalene [DOI]
- 25 Nonlinear gyrofluid model of ITG turbulence [DOI]
- 26 Surface waves in nonuniform plasmas and their absorption at the localization of surface plasmons [DOI]
- 27 Theoretical Biochemistry and Molecular Biophysics: DNA; Proteins
- 28 Ion cyclotron heating experiments and plans for the Advanced Toroidal Facility (ATF) [DOI]
- 29 Density‐functional theory of atoms and molecules. R.G. Parr and W. Yang, Oxford University Press, New York, Oxford, 1989. IX + 333 pp. Price £45.00 [DOI]
Cited by 2
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