In silico design of calixarene-based arsenic acid removal agents

Gustavo Mondragón-Solórzano, Reyes Sierra-Álvarez, Eddie López-Honorato, Joaquín Barroso-Flores

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Contamination of water resources with arsenic is a worldwide challenge with an important social impact. Development of adsorptive materials with high affinity and selectivity towards arsenic is an important and ongoing challenge. The aim of this work is to study calix[n]arenes with 4, 5, 6 and 8 rings, as well as COOH, C2H4OH, SO3H, t-Bu, PO3H2 and PO4H2, upper-rim functional groups through computational chemistry models as tailor-made sequestering agents using pentavalent arsenate species (H3AsO4, H2AsO4 and HAsO4 2−). Host–guest interaction energies (Eint) were determined using Density functional theory (DFT) calculations at the M06-2X/6-31G(d,p) level of theory carried out on host–guest adducts in order to find the most suitable candidates as extracting agents for these arsenate species. Hydrogen-bond donor groups such as SO3H, PO3H2 and the hypothetical calixarene with R = PO4H2 on the upper rim of calix[n]arenes are shown to be the most suitable functional groups for encapsulating these As(V) species under study.

Original languageEnglish (US)
Pages (from-to)169-174
Number of pages6
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Issue number1-2
StatePublished - Jun 1 2016


  • Arsenic
  • Bioremediation
  • Calixarenes
  • DFT calculations

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics


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