Revisiting cyclophanes: experimental characterization and theoretical elucidation of the chain length influence on their structure and reactivity

Abstract

A theoretical study was performed by means of DFT calculations of [n]paracyclophanes and dioxa[n]paracyclophanes. The geometrical parameters and reactivity indexes were analyzed for chain lengths between 4 and 18 atoms...

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“… 35 Quantum chemical indicators were used, such as chemical hardness ( η ), which is described as the resistance of atoms or atom groups to charge transfer; 36 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 37 chemical potential ( μ ) or electronic potential, the measure of the likelihood of an atom or group of atoms to escape its ground/non-excited state; 38 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 39 and chemical softness ( σ ), which correctly describes the tendency of an atom to receive electron/electrons. 40 These parameters provide more elucidation into the reactivity, chemical stability, and intermolecular interactions, as well as the electric and optical properties of the titled systems, which were estimated using Koopmans' approximation and conceptual density theory. These parameters were vividly studied, and the results are presented in Table S1 of the ESI † for a clearer understanding and affirmation of the gas sensing characteristic such as conductivity, gas sensitivity and electronic properties of the surface, such as the chemical reactivity and stability of the adsorbent and the adsorbate.…”