Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar2

The dynamics of the calix[4]arene cone conformer (cax[4]) and calix[4]arene-Ar2 complexes (cax[4]-Ar2) at three temperatures (T = 20, 100, and 200 K) was investigated through Born–Oppenheimer molecular dynamics (BOMD). Thermal effects on the endo- vs. exo-complexation dynamics, the vibrational dynamics of the homodromic OH bond array, and the electronic absorption spectra are investigated. In comparison with results for the electronic spectra of gas-phase optimized structures, thermal effects on the electronic absorption spectra lead to a red-shift and broadening of the low energy excitation maxima.