Computational investigation of isotopic effect in H₂@X₁₂N₁₂ and H₂O@X₁₂N₁₂ (X = B and Al) molecules

Article type: Research Article

Authors: Ghiasi, Reza^{a; *} | Valizadeh, Alireza^b | Pasdar, Hoda^c

Affiliations: [a] Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran | [b] Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, Iran | [c] Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran

Correspondence: [*] Corresponding author: Reza Ghiasi, Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran. E-mails: [email protected] and [email protected].

Abstract:  In this work, we reported isotopic effect in H2@X12N12 and H2O@X12N12 (X = B and Al) molecules at LC-ωPBE/6-311 G(d,p) level of theory. Zero-point energies values (ZPEs) of H2, H2O, H2@X12N12 and H2O@X12N12 molecules were calculated. Isotopes influenced the excess energies attained by molecules due to compression. The changes in ZPE of H2@X12N12 and H2O@X12N12 and those isotopic molecules intensely surpass those of the H2 and H2O molecules, subsequent in the great deuterium and tritium isotope effects. The excess of compression energy (Δ ɛ) obtained by the molecule under compression was sensibly, about 5.00–2.60 (X = B) and 1.48–2.63 (X = Al) kcal/mol. Larger kH/kD and kH/kT values were found in the presence of X = B than X = Al. These outcomes were recommended as a probe for analysis molecular compression of enzymatic positions; they may be significant for exploring extremely great experimental isotope effects in various enzymatic reactions, where they were ascribed to the tunneling.

Keywords: B₁₂N₁₂ and Al₁₂N₁₂ nano-cages, isotopic effect, compression

DOI: 10.3233/MGC-230074

Journal: Main Group Chemistry, vol. Pre-press, no. Pre-press, pp. 1-8, 2023