Similarities between atomic properties in dense and open aluminophosphate sieves

Abstract

Experimental studies on the AlPO4-15 sieve are combined with theoretical analyses of the charge partitioning between the sieves and different (water, ammonium, i-propylamine) template molecules (TM) to ascertain the ionic character of the interactions occurring between the different partners. Positions of the TM protons are optimized using ab initia periodic Hartree-Fock calculations under fixed positions of the non-hydrogen atoms obtained by XRD. The critical points of the Xtemp-H⋯Osieve (X = N, O) hydrogen bonds as well as of the Al-O bonds of the experimental electron density are compared to the ones computed at different theory levels.