Theoretical investigation of anion (F−, Cl−) and cation (Na+) interactions with substituted benzene [C6H6 − nYn (Y = –F, –CN, –NO2; n = 1–6)]

摘要: Theoretical studies on anion and cation interaction with a series of substituted benzene molecules [C6H6 − nYn (Y = –F, –CN, –NO2; n 1–6)] is reported in this study. A comparison energetics at M05-2X/6-31+G* level theory reveals that the increase size electronegative group (–F to –CN –NO2), stability anion–π cation–π complexes also increases. The more substitution, complex for systems – contrast where decreases substitution. effect basis set superposition error energy benzene-substituted has been analysed. linear correlation observed between electron density charge transfer from ion ring case (F−, Cl−)–π complexes. Density functional theory–symmetry adapted perturbation analysis performed B3LYP using ...