Molecular structure and density functional modelling studies of 2-[(E)-2-(4-hydroxyphenyl)ethyliminomethyl]phenol

Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches

“…More blue color is depicted by hydrogen atoms bonded with highly electronegative atoms, while red- and orange-colored region is depicted by oxygen atoms of carbonyl and hydroxyl groups, while neutral atoms of the benzene ring are indicated by pale green areas. According to the MEP surface, the electrostatic potential values related to color code maps increase in the order R e d < o r a n g e < y e l l o w < g r e e n < b l u e …”

“…Discrepancies among computational and experimentally determined values are due to variations in OH conformations. Moreover, almost all of the calculated values of bond angles and bond lengths are slightly higher than experimental values; this is due to phase differences, i.e., experimental values are taken in the solid state, and in this phase, intermolecular interactions connect the molecules together, while calculated data is obtained usually at the gas-phase or ground-state level . Some calculated values are not correlated with their experimental values due to nonavailability of experimental data in the literature.…”

“…More blue color is depicted by hydrogen atoms bonded with highly electronegative atoms, while red-and orange-colored region is depicted by oxygen atoms of carbonyl and hydroxyl groups, while neutral atoms of the benzene ring are indicated by pale green areas. According to the MEP surface, the electrostatic potential values related to color code maps increase in the order 48 < < < < Red orange yellow green blue Localization of orange or red color over oxygen atoms and localization of blue color over hydrogen atoms of benzene rings and hydroxyl substituents is responsible for the best radical scavenging activity. 15,44,49 When electrostatic potential values of all the four compounds (given in Table 3) are compared to the reactivity order of compounds follows a trend S2: Supporting Information) are calculated by DFT and compared with their experimentally determined or standard values given in the literature.…”