Open AccessSupramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine
Author(s) -
Yu. А. Borisov,
С. С. Киселев
Publication year - 2021
Publication title -
inèos open
Language(s) - English
Resource type - Journals
ISSN - 2658-5618
DOI - 10.32931/io2109a
Subject(s) - cucurbituril , aqueous solution , supramolecular chemistry , chemistry , molecule , protonation , histamine , density functional theory , metal , crystallography , ion , computational chemistry , organic chemistry , medicine
The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.