DFT Study of the Six-Membered Heterocyclic SinN6-nHn (n = 0-6): Stability and Aromaticity

Document Type: Research Paper

Authors

Azarbaijan Shahid Madani University

Abstract

One main group of organic chemistry is related to the aromatic compounds. In the present work, we replaced the CH group of benzene by silicon and nitrogen analogues. Then, Density functional theory (DFT) calculations were carried out for six-membered heterocyclic Si-N aromatic rings. Full geometry optimizations were performed in gas-phase, and at B3LYP level using 6-311++G(d,p) and CBSB7 basis sets. Here, the stability and aromatic properties of the molecules were investigated. It was observed that the molecule 1,3,5-triaza-2,4,6-trisiline shows high kinetic stability and low chemical reactivity. Total energies, nucleus-independent chemical shift (NICS) and HOMO-LUMO gap values were calculated to determine the stability, aromaticity and reactivity of azasilines. NICS calculations denoted high aromatic property for hexasiline and hexazine. We also considered seven different isodesmic reactions for stabilization energy (SE) calculations of molecules. The molecule 1,4,5,6-tetraaza-2,3-disiline showed the greatest aromatic stabilization among all molecules.

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