Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

Abstract

The aim of the study is to investigate the effects of solvent polarity on the frontier molecular orbitals energy gap and global chemical reactivity of Tetrathiafulvalene in order to understand the stability and reactivity of Tetrathiafulvalene in a different solvent medium. Density functional theory with (B3LYP/6-311++G) basis set was used to perform a variety of calculations in both the gas and solvent phases. Besides dipole moment, Mulliken charge distribution, and thermodynamic properties were calculated in five solvent phases namely (water, acetone, Tetrahydrofuran (THF), Carbon tetrachloride (CCl4), and benzene). The calculations were carried out using the Gaussian 09 software, and the results showed that the solvents have an effect on the optimized parameters. Moreover, Mulliken population analysis, and local reactivity as Fukui Functions (FFs) from the natural bond orbitals (NBO) charges are computed to understand the electrophile, nucleophile region, and chemical activity of the title molecule. The dipole moment in gas phase and solvent medium is 0.00 Debye. Also, it was observed that the global chemical reactivity parameters change depending on the molecular structure and polarity of the solvents. Tetrathiafulvalene molecule was observed to have greater stability (low reactivity) in the water solvent with an EHOMO-ELUMO energy gap of 3.946 eV while it has higher reactivity (low stability) in the gas phase with EHOMO-ELUMO energy gap of 3.872eV. finally, this result indicates that Tetrathiafulvalene is an excellent candidate for future studies of semiconductor and optoelectronic materials.

Spectroscopic Characteristics, Stability, Reactivity, and Corrosion Inhibition of AHPE-dop Compounds Incorporating (B, Fe, Ga, Ti): A DFT Investigation

“…Endothermic procedures de ne chemical adsorption. A negative ΔH indicates an exothermic response [47]. However, Gibbs free energy decreases with rising temperatures because of the growing in uence of ΔS.…”

Electronic Structure and IR Spectra Analysis of Tetrathiafulvelene (TTF) Using RHF and DFT Quantum Mechanical Methods

“…The calculated HOMO-LUMO energy for B3LYP/6-311G** and B3LYP/aug-cc-PVDZ were obtained to be 3.75eV and 3.63eV respectively. Recently [20] reported on the theoretical study of chemical reactivity descriptors of Tetrathiafulvalene in gas phase and in solvents based on DFT. TTF molecule was observed to have greater stability (low reactivity) in the water with an energy gap of 3.946 eV while it has higher reactivity (low stability) in the gas phase with energy gap of 3.872eV [20].…”

“…Recently [20] reported on the theoretical study of chemical reactivity descriptors of Tetrathiafulvalene in gas phase and in solvents based on DFT. TTF molecule was observed to have greater stability (low reactivity) in the water with an energy gap of 3.946 eV while it has higher reactivity (low stability) in the gas phase with energy gap of 3.872eV [20]. In the results, bond lengths and bond angles, optoelectronic properties, density of states (DOS), nonlinear optical (NLO) properties and IR spectra analysis were not reported.…”

DFT and Docking Calculations of the Structural, Electronic, Biological and Conductivity Properties of the Synthetic Complex [Cu(hfac)2(L)2][PF6]2

“…[14] Many experts from biology, pharmacology, and chemistry have worked on the TTF in recent years, providing information about this chemical and its derivatives. [15] Furthermore, these TTF-conductor complexes are known for their biological activities, especially antifungal [16] and antibacterial [17] activities.…”

“…Therefore, the potential molecular engineering around this motive has revealed significant possibilities for structural modifications, [12,13] these provide access to TTF derivatives which may lead to various applications in materials chemistry [14] . Many experts from biology, pharmacology, and chemistry have worked on the TTF in recent years, providing information about this chemical and its derivatives [15] . Furthermore, these TTF‐conductor complexes are known for their biological activities, especially antifungal [16] and antibacterial [17] activities.…”