Abstract
In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. Fukui index, polarizability, hyperpolarizability, second order NLO property and natural bond orbital (NBO) analyses have also employed to determine the reactivity of bis (1,4-dithiafulvalene) derivatives.
Highlights
Among the various candidates of organic materials for optoelectronic applications, (Wang et al 2006; Mas-Torrent et al 2006; Martín et al 2007) tetrathiafulvalene (TTF) is most attractive because of its excellent electron-donating properties
Through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives
Polarizability, hyperpolarizability, second order nonlinear optic (NLO) property and natural bond orbital (NBO) analyses have employed to determine the reactivity of bis (1,4-dithiafulvalene) derivatives
Summary
Among the various candidates of organic materials for optoelectronic applications, (Wang et al 2006; Mas-Torrent et al 2006; Martín et al 2007) tetrathiafulvalene (TTF) is most attractive because of its excellent electron-donating properties. The optoelectronic properties of these materials are clearly dependent on both the molecular structure and design within the solid state and so the TTF skeleton and peripheral substitutes has been extensively changed in order to reinforce dimensionality of the materials and/or to attain a suitable solid-state organization. Materials having large second-order nonlinear optic (NLO) properties are in demand because of their potential applications in photonic devices and optical information processing (Kay et al 2004; Bass et al 2001; Prasad et al.1988). Organic NLO materials have drawn a lot of attention due to their engaging potential applications in optical data transmission and optical information processing (Kajzar et al 2003). HOMO and LUMO energies, the first and second order hyperpolarizabilities of this molecular system are calculated using density functional method
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