Computational investigation of isotopic effect in H 2 @X 12 N 12 and H 2 O@X 12 N 12 (X = B and Al) molecules

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 k_H/k_D and k_H/k_T 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.