Fig. 1: Rational design and theoretical analysis of multivariate COFs.

a Synthetic scheme of multivariate COFs. Aromatic rings are coloured to assist in the differentiation of the origin of the different moieties (orange, 2,4,6-triformylphloroglucinol, TP; green, benzidine, BD; azure, ethidium bromide, EB). b Electrostatic potential (ESP) maps and (c) corresponding distribution ranges of TPBD3, TPBD2EB1, TPBD1EB2, and TPEB3. d Electrostatic interactions of H+ and NO3– with BCOF, BECOF, and ECOF.