Theoretical analysis and molecular orbital studies of a series of 1,4,3,5-oxathiadiazepane-4,4-dioxides derived of sarcosine

摘要

The optimized molecular structure of a series of 1,4,3,5-oxathiadiazepane 4,4-dioxides derived of sarcosine have been investigated theoretically using Gaussian09 software package. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and electrophilicity. The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP with 6-31G (d,p) basis set. Stability of the molecules arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. Finally, Fukui function analyses on atomic charges, electrophilic and nucleophilic descriptors of the title molecules have been calculated.