“…The relevant values of the hydrogen bonding energy for calix[4]- and thiacalix[4]arenes are represented in Table 1S of the Supporting Information. As was shown earlier, , this effect is manifested in a decrease in the distances between oxygen atoms of hydroxyl groups, involved in the formation of hydrogen bonds, along with an increase in the chain length of these bonds (see also Tables 2S and 3S for p -substituted thiacalix[4]- and thiacalix[6]arenes of the Supporting Information). Cooperative effects in the hydrogen bond chains are due to the mutual polarization of H-bonds. , For the quantitative estimation of the mutual effect of hydrogen bonds in compounds 17, 18, 19, 20, 22, 24, and 26 ( n = 6, R = F, Cl, Br, I, NO 2 , OCH 3 , and COCH 3 ), we applied multiple correlation between the H-bond energy values and the average values of Mulliken partial charges on oxygen atoms of the considered and neighboring H-bonds based on the calculations by the RHF/3-21G approach.…”