Computational study of the chemical reactivity properties of bis (trimethyl tetrathiafulvalenyl) thiophene

The chemical reactivity of four bis (trimethyltetrathiafulvalenyl) thiophene is determined by its potential (electronic) energy (hyper) surface. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The local reactivity descriptor such as Fukui function is also performed to determine the reactive sites within the title molecules. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity

Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives

The optimized molecular structure and electronic features of aryl sulfonyl piperazine derivatives 1-4 have been investigated theoretically using Gaussian 09 software package and DFT/B3LYP method with 6-31G (d,p) basis set. The reactivity of the title molecules was investigated and both the positive and negative centers of the molecules were identified using molecular electrostatic potential (MEP) analysis which the results illustrate that the regions reveal the negative electrostatic potential are localized in sulfamide function while the regions presenting the positive potential are localized in the hydrogen atoms. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured to explain the electronic transitions. Global reactivity parameters of the aryl sulfonyl piperazine derivatives molecules were predicted to find that the more reactive and softest compound is the compound 3. Mulliken’s net charges have been calculated and results show that 3N is the more negative and 33S is the more positive charge, which Indicates extensive charge delocalization in the entire molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization (π→π transitions) has been analyzed using NBO analysis. Fist hyperpolarizability is calculated in order to find its importance in non-linear optics and the results show that the studied molecules have not the NLO applications. Keywords: sulfamide; density functional theory; computational chemistry; electronic structure; quantum chemical calculations

Determination of Reactive Properties of a Series of Mono-Functionalized Bis-tetrathiafulvalene Employing DFT Calculations

Density functional Theory (DFT) calculations at the B3LYP/6-31G (d,p) level of theory are carried out to investigate the equilibrium geometry of the novel compounds 3(a-e). Moreover, The Molecular electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions within the molecules. Additionally, the reactivity and reactive site within the mono-functionalized bis-tetrathiafulvalenes, dipole moment, theoretical study of the electronic structure, nonlinear optical properties (NLO), and natural bonding orbital (NBO) analysis are performed and discussed

Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives

International audienc

Theoretical Analysis and Molecular Orbital studies of Sulfonamides Products with N-Alkylation and O-alkylation

International audienc

Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives

International audienc

DFT study including NBO, NLO response and reactivity descriptor of bis and tris (1,3-dithiole) tetrathiafulvalene

International audienc

Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives

International audienc

Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study

International audienc