Abstract :
The optimized molecular structure of (Mono/ex-TTFs) 1-4 has been investigated theoretically using Gaussian 09
software package. This theoretical calculation was carried out by density functional theory (DFT) using B3LYP with
6-31G (d,p) basis set. The stability of the molecule arising from hyper-conjugative interaction and load
delocalization has been analyzed using NBO analysis. The HOMO and LUMO energies were also evaluated for
these molecules to demonstrate the chemical stability. First and second hyperpolarizability are calculated in order
of their role in non-linear optics. Molecular electrostatic potential and all other calculations were performed by the
same method cited above.
Keywords: tetrathiafulvalenes; density functional theory; computational chemistry; electronic structure; quantum
chemical calculations.
Keyword :
tetrathiafulvalenes; density functional theory; computational chemistry; electronic structure; quantum chemical calculations.