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.

中文翻译：

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H 2@X 12N 12 和 H 2O@X 12N 12 (X = B 和 Al) 分子中同位素效应的计算研究

在这项工作中，我们在 LC-ωPBE/6-311 G(d,p) 理论水平上报道了 H2@X12N12 和 H2O@X12N12 (X = B 和 Al) 分子的同位素效应。计算了 H2、H2O、H2@X12N12 和 H2O@X12N12 分子的零点能量值 (ZPE)。同位素影响分子因压缩而获得的过剩能量。 H2@X12N12 和 H2O@X12N12 以及这些同位素分子的 ZPE 变化大大超过了 H2 和 H2O 分子的 ZPE 变化，随后产生了巨大的氘和氚同位素效应。分子在压缩下获得的过量压缩能（Δɛ）明显约为5.00-2.60（X=B）和1.48-2.63（X=Al）kcal/mol。在 X = B 存在的情况下发现比 X = Al 存在更大的 kH/kD 和 kH/kT 值。这些结果被推荐作为分析酶位置分子压缩的探针；它们对于探索各种酶促反应中极其巨大的实验同位素效应可能具有重要意义，这些效应被归因于隧道效应。