Open AccessComputational study of the chemical reactivity properties of bis (trimethyl tetrathiafulvalenyl) thiophene
Author(s) -
Amel Bendjeddou,
Tahar Abbaz,
Abdelkrim Gouasmia,
Didier Villemin
Publication year - 2017
Publication title -
journal of advances in chemistry
Language(s) - English
Resource type - Journals
ISSN - 2321-807X
DOI - 10.24297/jac.v13i12.6072
Subject(s) - reactivity (psychology) , thiophene , homo/lumo , fukui function , computational chemistry , molecule , basis set , chemistry , quantum chemical , quantum chemistry , density functional theory , organic chemistry , electrophile , medicine , supramolecular chemistry , alternative medicine , pathology , catalysis
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.