Pyridine‐1‐Oxides

From Molecules to Devices: Insights into Electronic and Optical Properties of Pyridine-Derived Compounds Using Density Functional Theory Calculations

“…In system 5 , the peak due to C–H methyl symmetric and antisymmetric stretching was observed at 3026.22 and 3095.27 cm –1 , respectively. The O–H stretching frequency in nonhydrogen-bonded phenol was observed at 3700–3750 cm –1 , experimentally. , In 3 , the calculated O–H stretching vibrational mode was observed at 3888.48 cm –1 , which was overestimated as expected. The band due to C–H in-plane bending was observed to be in the range of 1135–1340, 1121–1337, 1130–1334, 1147–1333, and 1123–1319 cm –1 in systems 1 – 5 , respectively, which when scaled showed good agreement with the C–H in-plane bending frequency reported in the literature. , …”

“…Through this approach, one can effectively identify the preferred sites for nucleophilic and electrophilic attacks within a molecule. This information is instrumental in understanding the reactivity and potential chemical interactions of the compound. ,,, The chemical formula to calculate the electrostatic potential V at a point r for the system of charge q i located at point r i is given as V ( r ) = ∑ i q i false| r i − r false| − ∫ ρ ( ŕ ) .25em normald ŕ false| ŕ − r false| where ρ( r ′) is the electron density function of the molecule. The first part of the equation represents the nuclear effect contribution, while the second part represents the electronic contribution .…”